@article{GabrieldeAssis2024,

title = {Preparation and Characterization of a Disilylated Naphthalenediimide Molecular Crystal: Perspectives for Organosilica Mesoporous Materials},

author = {Renan Gabriel de Assis and Marcos de Oliveira Junior and Márcia Tsuyama Escote and Carlos Basílio Pinheiro and José Javier Sáez Acuña and Fabio Furlan Ferreira and Luana Sucupira Pedroza and Sergio Brochsztain and Thiago Branquinho de Queiroz},

url = {https://pubs.acs.org/doi/full/10.1021/acsaenm.4c00341},

doi = {10.1021/acsaenm.4c00341},

issn = {2771-9545},

year  = {2024},

date = {2024-07-26},

urldate = {2024-07-26},

journal = {ACS Appl. Eng. Mater.},

volume = {2},

number = {7},

pages = {1976--1986},

publisher = {American Chemical Society (ACS)},

abstract = {Naphthalenetetracarboxylic diimides (NDIs) are efficient electron acceptors due to their high electron affinity. They are applied in heterogeneous catalysis and organic electronics. In this work, we report, for the first time, the synthesis of N,N′-bis[3-(triethoxysilyl)propyl]-1,4,5,8-naphthalenediimide (NDI-silane) as a molecular crystal obtained from recrystallization in petroleum ether. The compound is stable in air conditions and chloroform solution. Its crystal structure was determined by single-crystal X-ray diffraction. We have characterized the intermolecular dispersive interactions by density functional theory calculations, indicating that the stability of the crystal in air conditions is related to dispersive interactions. Furthermore, we characterize the optical and photoelectrical properties of thin NDI-silane films, demonstrating photoinduced conductivity over a wide range of temperatures (10–300 K). Remarkably, a venture of NDI-based organosilica can be obtained from stable NDI-silane crystals, prominent materials in organoelectronics and photocatalysis. As a proof of concept, we prepare mesoporous organosilicas with 100% NDI-silane using the ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate as a templating and sol–gel catalytic agent. These materials show a well-formed organosilica network, presenting only T3 and T2 Si species, as probed by solid-state 29Si NMR. As a result, the mesoporous materials are considerably more resistant to thermal degradation than the crystals, being stable up to 450 °C. According to N2 adsorption isotherms and transmission electron microscopy images, they demonstrate microporous and mesoporous structures associated with narrow slitlike pores.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{GabrieldeAssis2024b,

title = {Preparation and Characterization of a Disilylated Naphthalenediimide Molecular Crystal: Perspectives for Organosilica Mesoporous Materials},

author = {Renan Gabriel de Assis and Marcos de Oliveira Junior and Márcia Tsuyama Escote and Carlos Basílio Pinheiro and José Javier Sáez Acuña and Fabio Furlan Ferreira and Luana Sucupira Pedroza and Sergio Brochsztain and Thiago Branquinho de Queiroz},

url = {https://pubs.acs.org/doi/full/10.1021/acsaenm.4c00341},

doi = {10.1021/acsaenm.4c00341},

issn = {2771-9545},

year  = {2024},

date = {2024-07-26},

urldate = {2024-07-26},

journal = {ACS Appl. Eng. Mater.},

volume = {2},

number = {7},

pages = {1976--1986},

publisher = {American Chemical Society (ACS)},

abstract = {Naphthalenetetracarboxylic diimides (NDIs) are efficient electron acceptors due to their high electron affinity. They are applied in heterogeneous catalysis and organic electronics. In this work, we report, for the first time, the synthesis of N,N′-bis[3-(triethoxysilyl)propyl]-1,4,5,8-naphthalenediimide (NDI-silane) as a molecular crystal obtained from recrystallization in petroleum ether. The compound is stable in air conditions and chloroform solution. Its crystal structure was determined by single-crystal X-ray diffraction. We have characterized the intermolecular dispersive interactions by density functional theory calculations, indicating that the stability of the crystal in air conditions is related to dispersive interactions. Furthermore, we characterize the optical and photoelectrical properties of thin NDI-silane films, demonstrating photoinduced conductivity over a wide range of temperatures (10–300 K). Remarkably, a venture of NDI-based organosilica can be obtained from stable NDI-silane crystals, prominent materials in organoelectronics and photocatalysis. As a proof of concept, we prepare mesoporous organosilicas with 100% NDI-silane using the ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate as a templating and sol–gel catalytic agent. These materials show a well-formed organosilica network, presenting only T3 and T2 Si species, as probed by solid-state 29Si NMR. As a result, the mesoporous materials are considerably more resistant to thermal degradation than the crystals, being stable up to 450 °C. According to N2 adsorption isotherms and transmission electron microscopy images, they demonstrate microporous and mesoporous structures associated with narrow slitlike pores.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{GabrieldeAssis2024c,

title = {Preparation and Characterization of a Disilylated Naphthalenediimide Molecular Crystal: Perspectives for Organosilica Mesoporous Materials},

author = {Renan Gabriel de Assis and Marcos de Oliveira Junior and Márcia Tsuyama Escote and Carlos Basílio Pinheiro and José Javier Sáez Acuña and Fabio Furlan Ferreira and Luana Sucupira Pedroza and Sergio Brochsztain and Thiago Branquinho de Queiroz},

url = {https://pubs.acs.org/doi/full/10.1021/acsaenm.4c00341},

doi = {10.1021/acsaenm.4c00341},

issn = {2771-9545},

year  = {2024},

date = {2024-07-26},

urldate = {2024-07-26},

journal = {ACS Appl. Eng. Mater.},

volume = {2},

number = {7},

pages = {1976--1986},

publisher = {American Chemical Society (ACS)},

abstract = {Naphthalenetetracarboxylic diimides (NDIs) are efficient electron acceptors due to their high electron affinity. They are applied in heterogeneous catalysis and organic electronics. In this work, we report, for the first time, the synthesis of N,N′-bis[3-(triethoxysilyl)propyl]-1,4,5,8-naphthalenediimide (NDI-silane) as a molecular crystal obtained from recrystallization in petroleum ether. The compound is stable in air conditions and chloroform solution. Its crystal structure was determined by single-crystal X-ray diffraction. We have characterized the intermolecular dispersive interactions by density functional theory calculations, indicating that the stability of the crystal in air conditions is related to dispersive interactions. Furthermore, we characterize the optical and photoelectrical properties of thin NDI-silane films, demonstrating photoinduced conductivity over a wide range of temperatures (10–300 K). Remarkably, a venture of NDI-based organosilica can be obtained from stable NDI-silane crystals, prominent materials in organoelectronics and photocatalysis. As a proof of concept, we prepare mesoporous organosilicas with 100% NDI-silane using the ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate as a templating and sol–gel catalytic agent. These materials show a well-formed organosilica network, presenting only T3 and T2 Si species, as probed by solid-state 29Si NMR. As a result, the mesoporous materials are considerably more resistant to thermal degradation than the crystals, being stable up to 450 °C. According to N2 adsorption isotherms and transmission electron microscopy images, they demonstrate microporous and mesoporous structures associated with narrow slitlike pores.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Chagas2024,

title = {In vitro results with minimal blood toxicity of a combretastatin A4 analogue},

author = {Camila Chagas and Jaqueline Vital Mansano and Emerson Barbosa da Silva and Giuliana Petri and Beatriz da Costa Aguiar Alves Reis and Maria Lúcia Schumacher and Paula Silvia Haddad and Edimar Cristiano Pereira and Tatiane Nassar Britos and Eliezer J. Barreiro and Lídia Moreira Lima and Fabio Furlan Ferreira and Fernando Luiz Affonso Fonseca},

url = {https://link.springer.com/article/10.1007/s10637-024-01440-4},

doi = {10.1007/s10637-024-01440-4},

issn = {1573-0646},

year  = {2024},

date = {2024-06-00},

urldate = {2024-06-00},

journal = {Invest New Drugs},

volume = {42},

number = {3},

pages = {318--325},

publisher = {Springer Science and Business Media LLC},

abstract = {Cancer is a disease caused by uncontrolled cell growth that is responsible for several deaths worldwide. Breast cancer is the most common type of cancer among women and is the leading cause of death. Chemotherapy is the most commonly used treatment for cancer; however, it often causes various side effects in patients. In this study, we evaluate the antineoplastic activity of a parent compound based on a combretastatin A4 analogue. We test the compound at 0.01 mg mL− 1, 0.1 mg mL− 1, 1.0 mg mL− 1, 10.0 mg mL− 1, 100.0 mg mL− 1, and 1,000.0 mg mL− 1. To assess molecular antineoplastic activity, we conduct in vitro tests to determine the viability of Ehrlich cells and the blood mononuclear fraction. We also analyze the cytotoxic behavior of the compound in the blood and blood smear. The results show that the molecule has a promising antineoplastic effect and crucial anticarcinogenic action. The toxicity of blood cells does not show statistically significant changes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Barbosa2024,

title = {Green-chemistry synthesis and optical properties of lead-free Cs2AgSbCl6 double perovskite by a mechanochemical method},

author = {Karla Kariny F. Barbosa and Deisy Aristizábal-Giraldo and Jorge M. Osorio-Guillén and José Javier S. Acuña and Fabio Furlan Ferreira},

url = {https://pubs.rsc.org/en/content/articlehtml/2024/mr/d3mr00024a},

doi = {10.1039/d3mr00024a},

issn = {2976-8683},

year  = {2024},

date = {2024-03-12},

urldate = {2024-03-12},

journal = {RSC Mechanochem.},

volume = {1},

number = {1},

pages = {69--77},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Cs2AgSbCl6 double perovskite (DP) has been synthesized through many solid-state and solution routes. Still, using unsustainable solvents and complicated synthesis processes are unattractive for large-scale manufacturing. The synthesis of Cs2AgSbCl6 using a green approach, mechanosynthesis, offers a sustainable alternative to traditional methods, reducing the environmental impact of solvents and complex processes. X-ray diffraction confirms its double perovskite cubic structure with the space group Fm[3 with combining macron]m (225) and unit cell parameter a = 10.674(2) Å. Diffuse reflectance measurements indicate a slightly smaller indirect band gap (2.61 eV) than chemically synthesized perovskites. The compound demonstrates stability in air and under light. The electronic structure and optical properties of the host material are calculated using quasi-particle theory GW approximation and the Bethe–Salpeter equation (BSE), including the spin–orbit coupling (SOC); the latter is responsible for the emergence of an intermediate conduction band. These findings suggest that double halide perovskite semiconductors, exemplified by the Cs2AgSbCl6 DP, can be an eco-friendly alternative to lead halide perovskite semiconductors.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{O'Neill2024,

title = {Determining the nanostructure and main axis of gly-his-gly fibrils using the amide I’ bands in FTIR, VCD, and Raman spectra},

author = {Nichole O'Neill and Thamires A. Lima and Fabio Furlan Ferreira and Nicolas J. Alvarez and Reinhard Schweitzer-Stenner},

url = {https://www.sciencedirect.com/science/article/abs/pii/S1386142523012696},

doi = {10.1016/j.saa.2023.123584},

issn = {1386-1425},

year  = {2024},

date = {2024-02-00},

urldate = {2024-02-00},

journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},

volume = {306},

publisher = {Elsevier BV},

abstract = {The zwitterionic tripeptide glycyl-histidine-glycine (GHG) has been shown to self-assemble into visible crystalline fibrils that form a gel-supporting network with a very high storage modulus. Here we elaborate on the theory and experimental setup behind our novel approach employed to determining the main fibril axis for these gel-forming fibrils by simulating the amide I band profile for infrared absorption (IR), vibrational circular dichroism (VCD), and visible Raman scattering. We also highlight that combining these three vibrational spectroscopies can help in validating structures that are solved using powder x-ray diffraction analysis (PXRD). The PXRD analysis yielded a GHG fibril unit cell with P21 symmetry containing two peptide monomers and two water molecules. The monomers adopt a conformation reminiscent of the distorted polyproline II conformation obtained for tri-lysine in aqueous solution. Stabilization occurs primarily through peptide-peptide intermolecular hydrogen bond interactions, while the role of water in peptide hydration is minimal. The comparison of simulated and experimental amide I’ band profiles suggests that the xz plane of the crystal unit cell is being predominantly probed in the experimental IR and VCD spectra, with the x axis of the unit cell pointing in the direction of the main fibril axis. The monomer peptide in the unit cell interacts with six adjacent peptides forming hydrophobic channels by edge-to-face and parallel-displaced 

stacking in the y direction. These cores are further stabilized by a plethora of intermolecular interactions in the x and z directions. Our result suggests that the hydrophobic xz-surfaces would be a good target for the adsorption of hydrophobic drugs.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Morais2024,

title = {Rashba Spin Splitting Limiting the Application of 2D Halide Perovskites for UV-Emitting Devices},

author = {Eliane A. Morais and Naidel A. M. S. Caturello and Maykon A. Lemes and Henrique Ferreira and Fabio Furlan Ferreira and Jose J. S. Acuña and Sergio Brochsztain and Gustavo M. Dalpian and Jose A. Souza},

url = {https://pubs.acs.org/doi/abs/10.1021/acsami.3c16541},

doi = {10.1021/acsami.3c16541},

issn = {1944-8252},

year  = {2024},

date = {2024-01-24},

urldate = {2024-01-24},

journal = {ACS Appl. Mater. Interfaces},

volume = {16},

number = {3},

pages = {4261--4270},

publisher = {American Chemical Society (ACS)},

abstract = {Layered lead halide perovskites have attracted much attention as promising materials for a new generation of optoelectronic devices. To make progress in applications, a full understanding of the basic properties is essential. Here, we study 2D-layered (BA)2PbX4 by using different halide anions (X = I, Br, and Cl) along with quantum confinement. The obtained cell parameter evolution, supported by experimental measurements and theoretical calculations, indicates strong lattice distortions of the metal halide octahedra, breaking the local inversion symmetry in (BA)2PbCl4, which strongly correlates with a pronounced Rashba spin-splitting effect. Optical measurements reveal strong photoluminescence quenching and a drastic reduction in the PL quantum yield in this larger band gap compound. We suggest that these optical results are closely related to the appearance of the Rashba effect due to the existence of a local electric dipole. The results obtained in ab initio calculations showed that the (BA)2PbCl4 possesses electrical polarization of 0.13 μC/cm2 and spin-splitting energy of about 40 meV. Our work establishes that local octahedra distortions induce Rashba spin splitting, which explains why obtaining UV-emitting materials with high PLQY is a big challenge.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Melo2023,

title = {Synthesis and Characterization of Two Novel Naphthalenediimide/Zinc Phosphonate Crystalline Materials Precipitated from Different Solvents},

author = {Barbra Poly-Anna Vera Melo and Denis Fernando Gregório Junior and Matheus Troilo de Oliveira and Fabiane de Jesus Trindade and Jacco van de Streek and Fabio Furlan Ferreira and Sergio Brochsztain},

url = {https://pubs.acs.org/doi/full/10.1021/acsomega.3c08345},

doi = {10.1021/acsomega.3c08345},

issn = {2470-1343},

year  = {2024},

date = {2024-01-09},

urldate = {2024-01-09},

journal = {ACS Omega},

volume = {9},

number = {1},

pages = {1748--1756},

publisher = {American Chemical Society (ACS)},

abstract = {Hybrid naphthalenediimide/zinc phosphonate materials (NDI/Zn) were prepared by mixing solutions of N,N′-bis(2-phosphonoethyl)-1,4,5,8-naphthalenediimide (PNDI) and zinc nitrate, resulting in the precipitation of the desired compounds. Samples precipitated from water and N,N-dimethylformamide (DMF) were produced. The obtained samples had the expected elemental composition, and the presence of naphthalenediimides (NDI) was ascertained by infrared and UV–visible spectroscopy. All the samples were crystalline, according to powder X-ray diffraction. Nitrogen adsorption isotherms showed the presence of porosity in the NDI/Zn samples. Mesopores with a diameter = 4.1 nm were present in the sample from DMF, with total pore volume reaching 0.13 cm3/g.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Britos2024,

title = {Antioxidant action of L-cysteine anchored on the surface of magnetite nanoparticles},

author = {Tatiane Britos and Nicole Santana and Maria Lucia Schumacher and Emerson Barbosa and Ariane de Espindola and Camila Chagas and Fernando L.A. Fonseca and Fabio Furlan Ferreira and Paula S. Haddad},

url = {https://www.sciencedirect.com/science/article/pii/S2949829524000378},

doi = {10.1016/j.nxnano.2024.100076},

issn = {2949-8295},

year  = {2024},

date = {2024-00-00},

urldate = {2024-00-00},

journal = {Next Nanotechnology},

volume = {6},

publisher = {Elsevier BV},

abstract = {This study addresses the synthesis, characterization, and evaluation of L-Cysteine (L-Cys) molecules anchored on superparamagnetic iron oxide nanoparticles (SPIONs), mainly magnetite (Fe3O4), for potential drug delivery applications. Fe3O4 nanoparticles are obtained via co-precipitation and functionalized with L-Cys to improve biocompatibility and antioxidant activity. To optimize the functionalization process, the dimerization of cysteine to cystine is investigated by varying the reaction time and mass proportions. The samples are characterized by powder X-ray diffraction (PXRD), Fourier transform infrared (FTIR) and Raman spectroscopies, transmission electron microscopy (TEM), and magnetic curves. These results confirm that L-Cys molecules are anchored on the nanoparticle surface through their carboxylate groups, with free SH groups present in the dispersed nanoparticles. However, in the solid state, L-Cys dimerization leads to a cystine crystal structure, resulting in no free SH groups. The nanoparticles have a magnetite structure with an average crystallite size of (8.7±0.8) nm and superparamagnetic behavior. In vitro biological assays show the antioxidant effect of L-Cysteine on the surface of the nanoparticles.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Freitas2024,

title = {Self-trapped emissions in 2D lead-free halide perovskites driven by divalent spacer cations},

author = {Andre L. M. Freitas and Aryane Tofanello and Naidel A. M. S. Caturello and Karla K. F. Barbosa and Fabio Furlan Ferreira},

url = {https://pubs.rsc.org/en/content/articlehtml/2024/cc/d4cc03192j},

doi = {10.1039/d4cc03192j},

issn = {1364-548X},

year  = {2024},

date = {2024-00-00},

urldate = {2024-00-00},

journal = {Chem. Commun.},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {The mono- and divalent spacer cation investigation in sodium/indium-based 2D double perovskites revealed significant impacts on optoelectronic properties due to distortions in the inorganic layers. The strong electron–phonon coupling in a novel lead-free Dion–Jacobson phase highlights a promising class for broad-emission devices based on self-trapped excitons (STE), offering enhanced structural stability.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bezzon2023,

title = {Crystal structure determination and DFT analysis of doxorubicin hydrochloride for controlled-release drug formulations},

author = {Vinícius Danilo Nonato Bezzon and Naidel Antonio Moreira dos Santos Caturello and Gustavo Martini Dalpian and Fabio Furlan Ferreira},

url = {https://www.sciencedirect.com/science/article/abs/pii/S0022286023015028},

doi = {10.1016/j.molstruc.2023.136412},

issn = {0022-2860},

year  = {2023},

date = {2023-12-00},

urldate = {2023-12-00},

journal = {Journal of Molecular Structure},

volume = {1294},

publisher = {Elsevier BV},

abstract = {Doxorubicin hydrochloride (DOX) is a widely used chemotherapeutic drug that inhibits the growth of cancer cells. Many DOX-based controlled-release systems have been proposed to reduce toxicity. However, knowledge of its crystal structure is essential for optimizing drug release processes and designing co-crystals or salts with different release properties. Although DOX has been extensively studied, no crystal structure is available in the Cambridge Structural Database or literature. In this work, we determine the crystal structure of DOX using a simulated annealing approach based on powder X-ray diffraction data. We confirm its validation by Rietveld refinement and molecular cohesion by using a molecular geometry check tool. We also use density functional theory to optimize the DOX structure and obtain the minimum energy conformation, H-bond donor/acceptor species, charge localization, and crystal structure parameters. This study provides essential structural information on DOX that can be used to rationalize new modified-release dosage forms and to design co-crystals or salts with different release properties.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bezzon2023b,

title = {Crystal structure determination and DFT analysis of doxorubicin hydrochloride for controlled-release drug formulations},

author = {Vinícius Danilo Nonato Bezzon and Naidel Antonio Moreira dos Santos Caturello and Gustavo M. Dalpian and Fabio Furlan Ferreira},

url = {https://www.sciencedirect.com/science/article/abs/pii/S0022286023015028},

doi = {10.1016/j.molstruc.2023.136412},

issn = {0022-2860},

year  = {2023},

date = {2023-12-00},

urldate = {2023-12-00},

journal = {Journal of Molecular Structure},

volume = {1294},

publisher = {Elsevier BV},

abstract = {Doxorubicin hydrochloride (DOX) is a widely used chemotherapeutic drug that inhibits the growth of cancer cells. Many DOX-based controlled-release systems have been proposed to reduce toxicity. However, knowledge of its crystal structure is essential for optimizing drug release processes and designing co-crystals or salts with different release properties. Although DOX has been extensively studied, no crystal structure is available in the Cambridge Structural Database or literature. In this work, we determine the crystal structure of DOX using a simulated annealing approach based on powder X-ray diffraction data. We confirm its validation by Rietveld refinement and molecular cohesion by using a molecular geometry check tool. We also use density functional theory to optimize the DOX structure and obtain the minimum energy conformation, H-bond donor/acceptor species, charge localization, and crystal structure parameters. This study provides essential structural information on DOX that can be used to rationalize new modified-release dosage forms and to design co-crystals or salts with different release properties.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ferreira2023d,

title = {Quantitative phase analysis of commercial ammonium phosphates by PXRD for application in biological systems},

author = {Fabio Furlan Ferreira and Aline P. C. Pereira and Ianny B. Reis and Bianca R. S. Sasaki and Wagner J. Fávaro and Nelson Durán},

url = {https://www.cambridge.org/core/journals/powder-diffraction/article/abs/quantitative-phase-analysis-of-commercial-ammonium-phosphates-by-pxrd-for-application-in-biological-systems/6FE3699FDAEE1DB8D942F4B335F7BCA0},

doi = {10.1017/s0885715623000167},

issn = {1945-7413},

year  = {2023},

date = {2023-09-00},

urldate = {2023-09-00},

journal = {Powder Diffr.},

volume = {38},

number = {3},

pages = {168--179},

publisher = {Cambridge University Press (CUP)},

abstract = {Although being an old concern, phosphate analysis is still a tremendous challenge. While many different experimental techniques are found in the literature, very few use powder X-ray diffraction (PXRD) patterns for quantitative phase analysis of different phosphate types. Our measurements performed in four commercial samples of diammonium hydrogen phosphate ((NH4)2HPO4) (DAP) show the existence of phosphate contamination mixtures, such as ammonium dihydrogen phosphate (NH4H2PO4) (ADP). The larger the amount of ADP, the larger the microstrain induced in the DAP phase, which impacts both the aggregation of the nanoparticles in solution and the final anticancer activity of the nanostructure. This study shows that PXRD is an excellent technique for quantitative phase analysis to determine the presence and amount of phosphate contamination in diammonium hydrogen phosphate samples.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Thursch2023,

title = {Influence of central sidechain on self-assembly of glycine-x-glycine peptides},

author = {Lavenia J. Thursch and Thamires A. Lima and Nichole O’Neill and Fabio Furlan Ferreira and Reinhard Schweitzer-Stenner and Nicolas J. Alvarez},

url = {https://pubs.rsc.org/en/content/articlelanding/2023/sm/d2sm01082h/unauth},

doi = {10.1039/d2sm01082h},

issn = {1744-6848},

year  = {2023},

date = {2023-01-18},

urldate = {2023-01-18},

journal = {Soft Matter},

volume = {19},

number = {3},

pages = {394--409},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Low molecular weight gelators (LMWGs) are the subject of intense research for a range of biomedical and engineering applications. Peptides are a special class of LMWG, which offer infinite sequence possibilities and, therefore, engineered properties. This work examines the propensity of the GxG peptide family, where x denotes a guest residue, to self-assemble into fibril networks via changes in pH and ethanol concentration. These triggers for gelation are motivated by recent work on GHG and GAG, which unexpectedly self-assemble into centimeter long fibril networks with unique rheological properties. The propensity of GxG peptides to self-assemble, and the physical and chemical properties of the self-assembled structures are characterized by microscopy, spectroscopy, rheology, and X-ray diffraction. Interestingly, we show that the number, length, size, and morphology of the crystalline self-assembled aggregates depend significantly on the x-residue chemistry and the solution conditions, i.e. pH, temperature, peptide concentration, etc. The different x-residues allow us to probe the importance of different peptide interactions, e.g. π–π stacking, hydrogen bonding, and hydrophobicity, on the formation of fibrils. We conclude that fibril formation requires π–π stacking interactions in pure water, while hydrogen bonding can form fibrils in the presence of ethanol–water solutions. These results validate and support theoretical arguments on the propensity for self-assembly and leads to a better understanding of the relationship between peptide chemistry and fibril self-assembly. Overall, GxG peptides constitute a unique family of peptides, whose characterization will aid in advancing our understanding of self-assembly driving forces for fibril formation in peptide systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bezzon2022,

title = {Describing the Influence of Ball-milling on the Amorphization of Flubendazole Using the PDF and RMC Methods with X-ray Powder Diffraction Data},

author = {Vinícius Danilo Nonato Bezzon and Rogério da Silva Pinto and Gabriel Lima Barros de Araújo and João Cardoso de Lima and Fabio Furlan Ferreira},

url = {https://www.sciencedirect.com/science/article/abs/pii/S0022354922002593},

doi = {10.1016/j.xphs.2022.06.018},

issn = {0022-3549},

year  = {2022},

date = {2022-11-00},

urldate = {2022-11-00},

journal = {Journal of Pharmaceutical Sciences},

volume = {111},

number = {11},

pages = {3054--3063},

publisher = {Elsevier BV},

abstract = {Flubendazole (FBZ) is a poorly water-soluble drug, and different methodologies have been proposed to improve its oral bioavailability. Obtaining the amorphous drug phase is an alternative to improve its water solubility. Several techniques for drug amorphization, such as spray drying, lyophilization, melt quenching, solvent-evaporation, and ball milling, can yield various types of structural disorder and possibly render variations in physicochemical properties. Herein, we focus on evaluating the influence of the ball-milling process on the amorphization of FBZ. The characterization of the average global and local structures before, during, and after the milling process is described by sequential Rietveld refinements, pair distribution function analysis, and the Reverse Monte Carlo method. We show that preserving the local structure (nearest molecules) can be responsible for avoiding the fast structure recrystallization commonly observed when using the solvent-evaporation process for the studied drug.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Künzel2022,

title = {Photoluminescence and magnetic properties of SrMoO<mml:math xmlns:mml=},

author = {Roseli Künzel and Carla M. Santos Feldhaus and Yanna Oliveira Fancio Suzuki and Fabio Furlan Ferreira and Vinicius Gomes de Paula and Lilia C. Courrol and Nancy K. Umisedo and Elisabeth Mateus Yoshimura and Emico Okuno and Ana Paula de Azevedo Marques},

url = {https://www.sciencedirect.com/science/article/abs/pii/S030488532200662X},

doi = {10.1016/j.jmmm.2022.169761},

issn = {0304-8853},

year  = {2022},

date = {2022-11-00},

urldate = {2022-11-00},

journal = {Journal of Magnetism and Magnetic Materials},

volume = {562},

publisher = {Elsevier BV},

abstract = {The present work reports a systematic study on the effects of the synthesis methodology and post-synthesis treatments on the optical and magnetic properties of  phosphors. The powders were prepared through co-precipitation (SMO1) and co-precipitation processed in a microwave-hydrothermal system (SMO2), with some of them submitted to heat treatment and beta particles irradiation. The irradiation and heat treatment affected SMO1 and SMO2 structures differently, but without modifying the scheelite type crystalline phase. The Rietveld refinement, Raman, FTIR data, and the TEM images indicated that the SMO1 samples are more disordered than SMO2, where the MHA treatment promotes higher-ordered materials. Under 280 nm and 359 nm excitation, the PL profile and intensity at room temperature are directly related to the sample order. Magnetization results confirm room temperature ferromagnetism for as-prepared and irradiated SMO1 samples with a magnetic moment of 0.15 and 0.05 emu/g, respectively. The as-prepared SMO2 sample shows diamagnetic behavior, and the SMO2 1.2 Gy sample presents a ferromagnetic response with a saturation magnetic moment of approximately 0.005 emu/g. The ferromagnetic behavior disappears after the heat treatment. Our results highlight the role of the density and distribution of structural defects such as oxygen vacancies in triggering ferromagnetism in  compounds. The findings of this study reveal that the magnetic properties of the  are susceptible to the preparation conditions and post-synthesis treatments. The coalescence of magnetic and optical properties in the  compounds demonstrates that the properties of the samples can be modulated through synthetic methods or external influences, making it a viable candidate for several technological applications, including optoelectronic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MoreiraPinheiro2022,

title = {Evaluation of the polymorphic forms of ritonavir and lopinavir in raw materials and co-milled systems},

author = {Lucas Barboza Moreira Pinheiro and Songsheng Tao and Elizabeth Culbertson and Gabriel Lima Barros de Araujo and Simon J.L. Billinge and Fabio Furlan Ferreira},

url = {https://www.sciencedirect.com/science/article/pii/S0378517322008845},

doi = {10.1016/j.ijpharm.2022.122329},

issn = {0378-5173},

year  = {2022},

date = {2022-11-00},

urldate = {2022-11-00},

journal = {International Journal of Pharmaceutics},

volume = {628},

publisher = {Elsevier BV},

abstract = {Recently, the U.S. Food and Drug Administration (FDA) approved the first oral antiviral drug to treat mild to moderate cases of coronavirus disease. The combination of nirmatrelvir with an already used protease inhibitor class drug, ritonavir, has led to Paxlovid®. Several studies considered drug repositioning as the first trial for new drugs. The precise identification and quantification of polymorphs in raw materials and finished products are important to researchers involved in pharmaceutical development and quality control processes. In this work, we study the solid-state behavior of the antiretroviral drugs ritonavir and lopinavir in raw materials and in milled compositions. The results indicate that mixtures of ritonavir Forms I and II are found in different batches of raw materials from the same manufacturer; besides three equal crystalline samples, an amorphous batch was found in lopinavir. Furthermore, the milling process of the already amorphous lopinavir seems to facilitate the amorphization of ritonavir as well as the production of some unexpected crystalline forms of ritonavir. A phase transition of ritonavir Form I to Form II is only observed when co-milling with amorphous lopinavir. These findings reveal significant variations in phase purity of raw materials that affect the processing and solid-state properties, representing risks for the product quality.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{O’Neill2022,

title = {Forbidden Secondary Structures Found in Gel-Forming Fibrils of Glycylphenylalanylglycine},

author = {Nichole O’Neill and Thamires A. Lima and Fabio Furlan Ferreira and Lavenia Thursch and Nicolas Alvarez and Reinhard Schweitzer-Stenner},

url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.2c05010},

doi = {10.1021/acs.jpcb.2c05010},

issn = {1520-5207},

year  = {2022},

date = {2022-10-13},

urldate = {2022-10-13},

journal = {J. Phys. Chem. B},

volume = {126},

number = {40},

pages = {8080--8093},

publisher = {American Chemical Society (ACS)},

abstract = {The zwitterionic l-tripeptide glycylphenylalanylglycine self-assembles into very long crystalline fibrils in an aqueous solution, which causes the formation of an exceptionally strong gel phase (G′ ∼ 5 × 106 Pa). The Rietveld refinement analysis of its powder X-ray diffraction (PXRD) pattern reveals a unit cell with four peptides forming a P212121 space group and adopting an inverse polyproline II conformation, that is, a right-handed helical structure that occupies the “forbidden” region of the Ramachandran plot. This unusual structure is stabilized by a plethora of intermolecular interactions facilitated by the large number of different functional groups of the unblocked tripeptide. Comparisons of simulated and experimental Fourier transform infrared and vibrational circular dichroism (VCD) amide I′ profiles corroborate the PXRD structure. Our experimental setup reduces the sample to a quasi-two-dimensional network of fibrils. We exploited the influence of this reduced dimensionality on the amide I VCD to identify the main fibril axis. We demonstrate that PXRD, vibrational spectroscopy, and amide I simulations provide a powerful toolset for secondary structure and fibril axis determination.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Carneiro2022,

title = {Mechanisms for the Deactivation of the Electronic Excited States of α-(2-Hydroxyphenyl)-\textit{N}-phenylnitrone: From Intramolecular Proton and Charge Transfer to Structure Twisting and Aggregation},

author = {Leonardo Martins Carneiro and Artur Franz Keppler and Fabio Furlan Ferreira and Paula Homem-de-Mello and Fernando Heering Bartoloni},

url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.2c03924},

doi = {10.1021/acs.jpcb.2c03924},

issn = {1520-5207},

year  = {2022},

date = {2022-09-29},

urldate = {2022-09-29},

journal = {J. Phys. Chem. B},

volume = {126},

number = {38},

pages = {7373--7384},

publisher = {American Chemical Society (ACS)},

abstract = {The search for new prominent chemosensors is significantly related to the rationalization of possible multiple pathways of excited-state deactivation. We have prepared and studied compound α-(2-hydroxyphenyl)-N-phenylnitrone (Nit–OH), observing that Nit–OH is stable in acetonitrile solution under UV–vis light. The experimentally observed 540 nm fluorescence for Nit–OH was shown to be related to excitation at 360 nm from the highest occupied molecular orbital to the lowest unoccupied molecular orbital (HOMO–LUMO transition). Potential energy curves (PECs) for the S1 state of Nit–OH did show that there are structures associated with excited-state intramolecular proton transfer (ESIPT), and the existence of an intramolecular H-bonding was confirmed using X-ray powder diffraction (XRD). Twisted intramolecular charge transfer (TICT) took place following ESIPT, and a nonradiative deactivation at the S1/S0 conical intersection occurred; aggregation-induced emission was observed at 540 nm associated with the formation of a stacked dimer. Anti-Kasha emission from the S2 was proposed based on the dependence of the fluorescence excitation wavelength on Nit–OH concentration. From the calculation of the PEC for the S2 state, we obtained radiative transitions at 379 and 432 nm, similar to the obtained experimental values of 383 and 453 nm. We proposed a Jablonski-like diagram that depicts all experimental and theoretical electronic transitions for Nit–OH, summarizing the unique intricate photophysical behavior of this nitrone derivative.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doNascimento2022,

title = {Interfacial Self-Assembly of Silk Fibroin Polypeptides and α-NiCo(OH)_{2} Nanocrystals with Tunable Energy Storage Applications},

author = {Eduardo R. do Nascimento and Barbara B. Gerbelli and Fabio Furlan Ferreira and Fanny N. Costa and Philip A. Chater and Wendel A. Alves},

url = {https://pubs.acs.org/doi/abs/10.1021/acsaelm.1c01278},

doi = {10.1021/acsaelm.1c01278},

issn = {2637-6113},

year  = {2022},

date = {2022-03-22},

urldate = {2022-03-22},

journal = {ACS Appl. Electron. Mater.},

volume = {4},

number = {3},

pages = {1214--1224},

publisher = {American Chemical Society (ACS)},

abstract = {There is an increasing interest in the self-assembly process from a bottom-up approach to synthesize functional structures for engineering applications. Silk fibroin is a protein extracted from the cocoons of silkworm Bombyx mori that can be processed into various materials generally stabilized by the induction of β-sheet formation through the use of solvents or by physical stretching. In our study, the introduction of cobalt-substituted nickel hydroxide nanoparticles on silk fibroin presented a dual effect causing the stabilization of the α polymorph of nickel hydroxide and promoting a highly connected network of the β-sheet crystalline domain in the fibroin chains. Electrochemical measurements were performed to examine silk fibroin (SF)/NiCo(OH)2 hybrid materials. The optimized sample exhibits a high specific capacity of 362 mA h g–1 at a current density of 1 A g–1, maintaining steady electrochemical performance >75% of the initial value at higher current densities. The presented assembly provides a route for preparing monodisperse inorganic nanoparticles in the presence of SF as an organic matrix with potential energy storage properties.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{O'Neill2022,

title = {Investigation of the peculiar structural properties of GHG and GFG fibrils in the gel phase},

author = {Nichole O'Neill and Thamires Lima and Fabio Furlan Ferreira and Nicolas Alvarez and Reinhard Schweitzer-Stenner},

url = {https://www.cell.com/biophysj/fulltext/S0006-3495(21)02938-6},

doi = {10.1016/j.bpj.2021.11.1963},

issn = {0006-3495},

year  = {2022},

date = {2022-02-00},

urldate = {2022-02-00},

journal = {Biophysical Journal},

volume = {121},

number = {3},

publisher = {Elsevier BV},

abstract = {Peptides have been shown to be ideal tools for the controlled formation of supramolecular structures due to their chemical diversity, structural tunability, and functional versatility. Peptide fibrils can be assembled and modulated by manipulating their primary sequence; the slightest of perturbations to the basic units can significantly impact overall three-dimensional structure and function. We have identified a novel class of peptides with the motif GxG (x being a variable residue) that can act as ultra-low molecular weight gelators. Particularly of interest are GHG and GFG; both exhibit unusual properties and secondary structures. GHG forms a hydrogel in its zwitterionic state above a critical concentration, creating a spanning network of dense fibrils with lengths on the millimeter scale. The enhancement observed in the VCD of amide I indicate the formation of chiral fibrils. Two competing structures have been obtained from XRD data using Rietveld refinement, with one possessing a peculiar nonproly-cis conformation of the N-terminal peptide group and a righthanded helical conformation of the histidine residue, while the other structure is all trans and resembles polyproline II. Simulations of IR and VCD profiles of the amide I vibration were calculated for the two structures by utilizing the Coupled Oscillator model. Surprisingly, the experimental band profiles are more aligned with the structure presenting a cis conformation. Another tripeptide, GFG, can form gels of a similar type by pH change and or by subjecting the sample to a heating-cooling cycle. The Rietfeld analysis suggests a right-handed polyproline II conformation. A comparison of simulated and measured amide I profiles corroborate the structure. Our results suggest that GxG peptide self-assemble in highly unusual structures that set them aside from the usual β-sheets formed with even ultralow molecular weight peptides.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rodrigues2021,

title = {Experimental and Theoretical Investigations on the Structural, Electronic, and Vibrational Properties of Cs_{2}AgSbCl_{6} Double Perovskite},

author = {João Elias F. S. Rodrigues and Carlos A. Escanhoela and Brenda Fragoso and Guilherme Sombrio and Mateus M. Ferrer and Consuelo Álvarez-Galván and Maria Teresa Fernández-Díaz and Jose A. Souza and Fabio Furlan Ferreira and Carlos Pecharromán and José Antonio Alonso},

url = {https://pubs.acs.org/doi/full/10.1021/acs.iecr.1c02188},

doi = {10.1021/acs.iecr.1c02188},

issn = {1520-5045},

year  = {2021},

date = {2021-12-29},

urldate = {2021-12-29},

journal = {Ind. Eng. Chem. Res.},

volume = {60},

number = {51},

pages = {18918--18928},

publisher = {American Chemical Society (ACS)},

abstract = {Despite the rapid development and enormous success of organic–inorganic hybrid halide perovskites (AB′X3), such as CH3NH3PbI3 as absorbers for perovskite-based solar cells (PSCs), the commercial applications of photovoltaic techniques still face several challenges, such as decomposition when exposed to light and moisture, and lead toxicity. On the other hand, the double perovskites (A2B′B″X6) are derived from the AB′X3 when half of the octahedrally coordinated B′-cations are partially replaced by the suitable B″-cations. They are attracting attention due to a new design strategy to replace Pb2+ ions with the couple of a monovalent M+ ion and a trivalent M3+ ion, leading to a new family of quaternary double perovskites. In this way, we aim to synthesize and characterize Cs2AgSbCl6 powdered samples, designed for solar cell applications. The crystalline phase and morphological features are investigated by X-ray powder diffraction (XRPD), neutron powder diffraction (NPD), scanning electron microscopy (SEM) in complement with UV–vis spectroscopy, showing a suitable band gap of 2.7 eV. The solution synthesis method proved to be efficient in obtaining polycrystalline-Cs2AgSbCl6 samples in a cubic ordered phase. DFT calculations also provided insights on the vibrational properties of Cs2AgSbCl6, corroborating the experimental data and elucidating the optical activity of Raman and infrared modes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Losito2021,

title = {Mesoporous Silica–Fe_{3}O_{4} Nanoparticle Composites as Potential Drug Carriers},

author = {Danilo Waismann Losito and Daniele Ribeiro de Araujo and Vinícius Danilo Nonato Bezzon and Pedro Leonidas Oseliero Filho and Fernando Luiz Affonso Fonseca and Camila dos Santos Chagas and Emerson Barbosa and Cristiano Luis Pinto Oliveira and Marcia Carvalho de Abreu Fantini and Fabio Furlan Ferreira and Tereza da Silva Martins and Paula Silvia Haddad},

url = {https://pubs.acs.org/doi/abs/10.1021/acsanm.1c02861},

doi = {10.1021/acsanm.1c02861},

issn = {2574-0970},

year  = {2021},

date = {2021-12-24},

urldate = {2021-12-24},

journal = {ACS Appl. Nano Mater.},

volume = {4},

number = {12},

pages = {13363--13378},

publisher = {American Chemical Society (ACS)},

abstract = {This work is an innovative study of ordered mesoporous silica (SBA-15) nanocomposites, with different morphologies, and superparamagnetic iron oxide nanoparticles (SPIONs), as promising drug delivery vehicles guided by magnetization. Incorporating SPIONs into SBA-15 is of great interest because it can improve controlled delivery of drugs as well as avoid agglomeration of the nanoparticles. SPIONs were prepared by coprecipitation and thermal decomposition methods and incorporated into SBA-15, with different morphologies, by the incipient wetness impregnation method. The nanocomposites (SBA-15:SPIONs) were characterized by physicochemical techniques, including small-angle X-ray scattering, X-ray diffraction, nitrogen adsorption–desorption isotherms, scanning and transmission electron microscopies, energy-dispersive spectroscopy, magnetization measurements, pair distribution function analysis, Fourier transform infrared spectroscopy, thermogravimetric analysis, and differential thermal analysis. The X-ray diffraction and small-angle X-ray scattering data of the nanocomposites verified that the crystalline phase of magnetite (Fe3O4) and the pore structure of the SBA-15 did not undergo significant changes. N2 physisorption data evidenced significant changes in the textural properties of the pure SBA-15, indicating the incorporation of SPIONs into the mesopores, with greater incorporation when the nanoparticles are obtained by thermal decomposition, in agreement with the small-angle X-ray scattering results. Transmission electron microscopy images, energy-dispersive spectroscopy, and thermogravimetry results evidence the successful incorporation of SPIONs into the silica matrix. The SBA-15:SPIONs presented superparamagnetic behavior. The pair distribution function method revealed a significant variation in the local structure related to changes in the Si–Si–O coordination caused by the decrease in the SBA-15 particle size. The incorporation of SPIONs was better for silica with smaller particle sizes and a higher proportion of SPIONs. Biological assays, such as myelotoxicity and cell viability, demonstrated that the nanocomposites could be safe potential drug delivery vehicles.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gallo2021,

title = {Sulbactam pivoxil powder attributes and compatibility study with excipients},

author = {Loreana C. Gallo and Noelia L. Gonzalez Vidal and Fabio Furlan Ferreira and María V. Ramírez-Rigo},

url = {https://link.springer.com/article/10.1186/s43094-020-00177-0},

doi = {10.1186/s43094-020-00177-0},

issn = {2314-7253},

year  = {2021},

date = {2021-12-00},

urldate = {2021-12-00},

journal = {Futur J Pharm Sci},

volume = {7},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {Background

Sulbactam pivoxil is an irreversible β-lactamase inhibitor that can be used with β-lactam antibiotics to improve antibacterial therapy by the oral route. Relevant properties of this drug for pharmaceutical manufacturing are not available in the open literature. In this work, a solid-state characterization of sulbactam pivoxil at the molecular, particle, and bulk levels was performed.



Results

Particles exhibited a mean diameter of about 350 μm, irregular shape crystals, and good flow properties. This work presents for the first time the crystal structure of this β-lactamase inhibitor obtained by X-ray diffraction analysis. Fourier-transform infrared results showed the characteristic bands of aliphatic hydrocarbons and ester groups. The differential scanning calorimetry curve exhibited a sharp endothermic peak at 109 °C corresponding to sulbactam pivoxil melting. The thermogravimetric curve revealed a mass loss at 184 °C associated with a decomposition process. This powder showed a moisture content of 0.34% and a water activity of 0.463. Potential interactions between sulbactam pivoxil and common pharmaceutical excipients were evaluated by thermal analysis. The endothermic peak and the enthalpies of melting were preserved in almost all the analyzed mixtures.



Conclusion

The powder was constituted by micro-sized crystals of sulbactam pivoxil that had suitable physicochemical properties for processing in controlled humidity environments. Thermal analyses suggested that sulbactam pivoxil is compatible with most of the evaluated excipients. The information obtained in the present study is relevant for the development, manufacturing, and storage of formulations that include sulbactam pivoxil.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{dosSantos2021b,

title = {A relation between the structural diversity and photoluminescent properties in three new classes of Eu3+ hydrocinnamate complexes containing N,N-bidentate and N,N,N-tridentate ancillary ligands},

author = {Guilherme L. dos Santos and Júlia P.O. Silva and Gustavo Galleani and Marcos V. Colaço and Fabio Furlan Ferreira and Isadora T.S. Bastos and Mônica S. Ferreira and Ricardo O. Freire and Lippy F. Marques},

url = {https://www.sciencedirect.com/science/article/abs/pii/S0022231321005147},

doi = {10.1016/j.jlumin.2021.118398},

issn = {0022-2313},

year  = {2021},

date = {2021-11-00},

urldate = {2021-11-00},

journal = {Journal of Luminescence},

volume = {239},

publisher = {Elsevier BV},

abstract = {In this work, we present the synthesis, solid state characterization and complete photoluminescence study of three new photoluminescent Eu3+ hydrocinnamate complexes containing the N,N- bidentate and N,N,N-tridentate ancillary ligands 2, 2’: 6′,2″-terpyridine (terpy), 4,4′-dimethyl-2,2′- bipyridine (4,4′-dmbpy) and bathophenanthroline (bath). The spectroscopic and analytical techniques indicate the formation of compounds with the formulas [Eu (cin)3(H2O) (terpy)]. H2O (1), [Eu2 (cin)6 (4,4′-dmbpy)2] (2) and [Eu2 (cin)6 (bath)2] (3), with the monometallic and homobimetallic nature related to the type of ancillary ligand, as evidenced by powder X-ray diffaction data. Through the RM1 model, the optimized ground state geometries of the complexes were obtained, and posteriorly used in the energy transfer elucidation process. The photoluminescent properties show an intimate relationship with the molecular structures, where the 5D0 → 7F0 transition energy and Ω2 Judd-Ofelt parameter value are reflected in the coordination numbers and modes of the carboxylate groups. The intense red emission and structure/photoluminescence interrelationship can opens the possibility to development of new spectroscopic probes based on the Eu3+ coordination compounds.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Zelenovskii2021,

title = {2D Layered Dipeptide Crystals for Piezoelectric Applications},

author = {Pavel S. Zelenovskii and Konstantin Romanyuk and Michelle S. Liberato and Paula Brandão and Fabio Furlan Ferreira and Svitlana Kopyl and Luís M. Mafra and Wendel A. Alves and Andrei L. Kholkin},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202102524},

doi = {10.1002/adfm.202102524},

issn = {1616-3028},

year  = {2021},

date = {2021-10-00},

urldate = {2021-10-00},

journal = {Adv Funct Materials},

volume = {31},

number = {43},

publisher = {Wiley},

abstract = {2D piezoelectric materials such as transition metal dichalcogenides are attracting significant attention because they offer various benefits over bulk piezoelectrics. In this work, the fabrication of layered biomolecular crystals of diphenylalanine (FF) obtained via a co-assembly of l,l- and d,d- enantiomers of FF monomers is reported. Their crystal structure, thermal and chemical stabilities, and piezoelectric properties are investigated. Single crystal X-ray diffraction results show that FF enantiomers are arranged in the form of bilayers consisting of monomers with alternating chirality packed into a tape-like monoclinic structure belonging to a polar space group P21. Each bilayer (≈1.5 nm thick) demonstrates strong out-of-plane piezoelectricity (d33 ≈ 20 pm V−1) that is almost an order of magnitude higher than in the archetypical piezoelectric material quartz. The grown crystals demonstrate better thermal and chemical stabilities than self-assembled hexagonal FF nanotubes studied in the past. Piezoelectric bilayers, being held via weak aromatic interaction in the bulk crystals, can be exfoliated by mechanical or chemical methods, thus resulting in a 2D piezoelectric material, which can find various applications in biocompatible and ecologically friendly electromechanical microdevices, such as sensors, actuators, and energy harvesting elements used in implantable and wearable electronics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Cordon2021,

title = {Comparative Analysis of Recycled Plaster Composition Determined by X-ray Powder Diffraction and Thermogravimetric Analyses},

author = {Heloísa Cristina Fernandes Cordon and Mariana Silva Ferreira and Fabio Furlan Ferreira},

url = {https://www.mdpi.com/2673-7108/1/2/8},

doi = {10.3390/constrmater1020008},

issn = {2673-7108},

year  = {2021},

date = {2021-09-00},

urldate = {2021-09-00},

journal = {Construction Materials},

volume = {1},

number = {2},

pages = {105--121},

publisher = {MDPI AG},

abstract = {Plaster is primarily used as a building material obtained by the calcination of gypsum. Its rapid setting time (time for the mixture to solidify) and the low quality of labor generate a large amount of nonused material. Due to its solubility in water, wasted gypsum cannot be disposed of in the environment, and its recycling process is encouraged. In this work, quantitative phase analyses (QPA) using X-ray powder diffraction (XRPD) data and the Rietveld method were carried out to determine the amounts of each compound present in commercial, hydrated, and laboratory-recycled plasters, and the results compared with those obtained by thermogravimetric analysis (TGA). It was inferred that the Rietveld method associated with XRPD data is quite efficient since it identifies compounds not seen in the TGA. Furthermore, the amount of water used in the preparation of hydrated samples influences the proper hydration of the material and, consequently, the recycled composition of the samples.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Corrêa2021,

title = {Ciprofibrate-Loaded Nanoparticles Prepared by Nanoprecipitation: Synthesis, Characterization, and Drug Release},

author = {Raissa Lohanna Gomes Quintino Corrêa and Renan dos Santos and Lindomar José Calumby Albuquerque and Gabriel Lima Barros de Araujo and Charlotte Jennifer Chante Edwards-Gayle and Fabio Furlan Ferreira and Fanny Nascimento Costa},

url = {https://www.mdpi.com/2073-4360/13/18/3158},

doi = {10.3390/polym13183158},

issn = {2073-4360},

year  = {2021},

date = {2021-09-00},

urldate = {2021-09-00},

journal = {Polymers},

volume = {13},

number = {18},

publisher = {MDPI AG},

abstract = {Ciprofibrate (CIP) is a highly lipophilic and poorly water-soluble drug, typically used for dyslipidemia treatment. Although it is already commercialized in capsules, no previous studies report its solid-state structure; thus, information about the correlation with its physicochemical properties is lacking. In parallel, recent studies have led to the improvement of drug administration, including encapsulation in polymeric nanoparticles (NPs). Here, we present CIP’s crystal structure determined by PXRD data. We also propose an encapsulation method for CIP in micelles produced from Pluronic P123/F127 and PEO-b-PCL, aiming to improve its solubility, hydrophilicity, and delivery. We determined the NPs’ physicochemical properties by DLS, SLS, ELS, SAXS and the loaded drug amount by UV-Vis spectroscopy. Micelles showed sizes around 10–20 nm for Pluronic and 35–45 nm for the PEO-b-PCL NPs with slightly negative surface charge and successful CIP loading, especially for the latter; a substantial reduction in ζ-potential may be evidenced. For Pluronic nanoparticles, we scanned different conditions for the CIP loading, and its encapsulation efficiency was reduced while the drug content increased in the nanoprecipitation protocol. We also performed in vitro release experiments; results demonstrate that probe release is driven by Fickian diffusion for the Pluronic NPs and a zero-order model for PEO-b-PCL NPs.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bezzon2021b,

title = {Local atomic structure determination of the amorphous verapamil HCl drug},

author = {Vinícius D.N. Bezzon and Fabio Furlan Ferreira and João C. de Lima},

url = {https://www.sciencedirect.com/science/article/abs/pii/S0022309321002155},

doi = {10.1016/j.jnoncrysol.2021.120856},

issn = {0022-3093},

year  = {2021},

date = {2021-08-00},

urldate = {2021-08-00},

journal = {Journal of Non-Crystalline Solids},

volume = {565},

publisher = {Elsevier BV},

abstract = {We investigate the local atomic structure of verapamil hydrochloride in the amorphous state (a-VRPH) using the pair distribution function (PDF) and Reverse Monte Carlo (RMC) methods. We obtain the a-VRPH sample from its crystalline counterpart (c-VRPH) using the solvent evaporation technique. From the measured X-ray powder diffraction (XRPD) data for a-VRPH and c-VRPH, two total structure factors S(Q) are derived, and Fourier transforming them, two total reduced distribution functions, γ(R), are obtained. We refine the XRPD pattern of c-VRPH using the Rietveld method to confirm the sample's crystal structure is the pure c-VRPH. The partial Sij(Q) factors and PDF functions are simulated based on the VRPH crystal structure found in the Cambridge Structural Database® (CSD). The PDF and RMC analyses allow us to observe some similarities between a-VRPH and c-VRPH at the intramolecular level and the main differences at the intermolecular level induced by the amorphization process.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Hermosilla2021,

title = {Highly sensitive oxidation of MBTH/DMAB by MnFe2O4 nanoparticles as a promising method for nanozyme-based sensor development},

author = {Edward Hermosilla and Amedea B. Seabra and Isabella M. Lourenço and Fabio Furlan Ferreira and Gonzalo Tortella and Olga Rubilar},

url = {https://www.sciencedirect.com/science/article/abs/pii/S0927775721004544},

doi = {10.1016/j.colsurfa.2021.126585},

issn = {0927-7757},

year  = {2021},

date = {2021-07-00},

urldate = {2021-07-00},

journal = {Colloids and Surfaces A: Physicochemical and Engineering Aspects},

volume = {621},

publisher = {Elsevier BV},

abstract = {Nanozymes are human-made nanomaterials with an intrinsic enzyme-like activity that offer a versatile alternative to natural enzymes for disease treatment, environmental remediation, and sensing. In this work, we proposed a novel spectrophotometric assay for determining the oxidase-like activity of manganese ferrite nanoparticles (MnFe2O4 NPs) based on the oxidative coupling of 3-methyl-2-benzothiazolinone-hydrazone (MBTH) and 3-(dimethylamino) benzoic acid (DMAB). The effects of pH (2−8), temperature (20–50 °C), and kinetics parameters as the effect of substrate and nanoparticle concentration on the oxidase-like activity were evaluated. The MnFe2O4 NPs (~3.19 ± 0.62 nm size) were synthesized by a co-precipitation method and characterized by TEM, SEM/EDS, VSM-SQUID, PXRD, and FTIR-ATR analyses. The optimum condition for MBTH/DMAB oxidation catalyzed by MnFe2O4 NPs was observed at pH = 3.9 and 30 °C. The MBTH/DMAB oxidation was adjusted to the Michaelis Menten kinetics model (R2 = 0.96) and showed a Km = 13.59 µM MBTH, kcat = 5.25 × 107 s−1 and kcat/Km = 3.86 × 1012 M−1 s−1. These high kcat and kcat/Km values indicate that the MBTH/DMAB couple is more sensitive than previously reported oxidase substrates by about three orders of magnitude. Hence, our findings open up a wide range of new potential applications on the development of more sensitive sensors based on the MBTH/DMAB reaction catalyzed by MnFe2O4 NPs for detecting several analytes (including alkaline phosphatase, heavy metals, dissolved oxygen in water, among others) in the medical and environmental field.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ataollahi2021,

title = {Effect of High-Energy Milling on the Dissolution of Anti-HIV Drug Efavirenz in Different Solvents},

author = {Narges Ataollahi and Marica Broseghini and Fabio Furlan Ferreira and Alberto Susana and Massimo Pizzato and Paolo Scardi},

url = {https://pubs.acs.org/doi/full/10.1021/acsomega.1c00712},

doi = {10.1021/acsomega.1c00712},

issn = {2470-1343},

year  = {2021},

date = {2021-05-18},

urldate = {2021-05-18},

journal = {ACS Omega},

volume = {6},

number = {19},

pages = {12647--12659},

publisher = {American Chemical Society (ACS)},

abstract = {The anti-HIV drug efavirenz (EFV) displays low and variable bioavailability because of its poor aqueous solubility. Ball milling is a simple and cost-effective alternative to traditional micronization to improve the solubility and dissolution rate of EFV. A multibody dynamics model was employed to optimize the milling process parameters, while the motion of the balls in the mill jar was monitored in operando. This led to a better understanding of the milling dynamics for efficient comminution and enhancement of EFV dissolution. The variability of results for different EFV batches was also considered. Depending on the EFV batch, there were intrinsic differences in how the milling affected the dissolution behavior and inhibition of HIV-1 infection. High-energy grinding is more effective on EFV materials containing an amorphous fraction; it helps to remove agglomeration and enhances dissolution. Polyvinylpyrrolidone (PVP) addition improves the dissolution by forming a hydrophilic layer on the EFV surface, thereby increasing the drug wettability. Polymorphism also affects the quality, dosage, and effectiveness of the drug. The mechanical stress effect and PVP addition on the EFV polymorphic transformation were monitored by X-ray powder diffraction, while the residual of ground EFV was collected after dissolution, analyzed by scanning electron microscopy, and provided insights into the morphological changes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bezzon2021,

title = {Amorphous dispersions of flubendazole in hydroxypropyl methylcellulose: Formulation stability assisted by pair distribution function analysis},

author = {Vinicius D.N. Bezzon and Fabio Furlan Ferreira and Pamela Smith and Chris J. Benmore and Stephen R. Byrn and Gabriel L.B. de Araujo},

url = {https://www.sciencedirect.com/science/article/abs/pii/S0378517321003057},

doi = {10.1016/j.ijpharm.2021.120500},

issn = {0378-5173},

year  = {2021},

date = {2021-05-00},

urldate = {2021-05-00},

journal = {International Journal of Pharmaceutics},

volume = {600},

publisher = {Elsevier BV},

abstract = {We use X-ray pair distribution function (PDF) analysis applied to high-energy synchrotron X-ray powder diffraction data to evaluate the amorphous solid dispersions interactions and their aging stability. The obtained systems are based on hydroxypropyl methylcellulose (hypromellose) derivatives and flubendazole (FBZ) drug dispersions prepared using a spray-dryer technique. We carry out stability studies under aging parameters (40 °C/75% relative humidity) to tune the systems’ recrystallization. The results reveal that ion-base interactions between the drug-polymer matrix are responsible for reducing clustering processes yielding slower recrystallization and different ordering in the hypromellose phthalate (HPMCP/FBZ) and hypromellose acetate succinate (HPMC-AS/FBZ) systems and complete drug clustering in hypromellose (HPMC-E3/FBZ). The structural ordering was accessed using differential X-ray PDFs that revealed the region between 3.5 Å and 5.0 Å could be related to FBZ intermolecular interactions and is more ordered for the least stable system (HPMC-E3/FBZ) and less ordered for the most stable system (HPMCP/FBZ). These results show that the ion-base interactions between drug and matrix occur at these intermolecular distances.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{daCunha2021,

title = {Ferromagnetic coupling in a dicopper(ii) oxamate complex bridged by carboxylate groups},

author = {Tamyris T. da Cunha and Cleverton O. C. da Silveira and Vitor M. M. Barbosa and Willian X. C. Oliveira and Eufrânio N. da Silva Júnior and Fabio Furlan Ferreira and Emerson F. Pedroso and Cynthia L. M. Pereira},

doi = {10.1039/d0ce01742f},

issn = {1466-8033},

year  = {2021},

date = {2021-03-08},

urldate = {2021-03-08},

journal = {CrystEngComm},

volume = {23},

number = {9},

pages = {1885--1897},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Three new air-stable coordination compounds [Cu(HL)2(H2O)2]2·2H2O (1), [Cu(HL)2]n (1a), and [Zn(HL)2(H2O)2] (2), where HL = N-(4-hydroxyphenyl)oxamate, were successfully synthesized and characterized. Single-crystal X-ray analysis reveals 1 as a dinuclear copper(II) complex, in which the metal ions are connected through the carboxylate moieties of the oxamate ligands. The crystal structure of 1a is solved using powder X-ray diffraction data and stands for an anhydrous mononuclear copper(II) oxamate complex. 2 corresponds to the first example of a mononuclear Zn2+ oxamate complex containing both ligands and water solvent molecules in the cis arrangement. The presence of a phenol group in the oxamate ligand leads to different hydrogen bond patterns in the crystal packing in 1, 1a, and 2, resulting in supramolecular 3D architectures. Magnetic measurements of 1 reveal a ferromagnetic coupling between the copper(II) ions through the carboxylate–oxamate bridge [J = +0.829 cm−1, g = 2.101, zJ = +0.154 cm−1; H = −JSCu1·SCu2, where SCu1 = SCu2 = 1/2]. DFT calculations based on the broken symmetry formalism (DFT-BS) were performed to provide insight into the magnetic behavior.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bonadio2021b,

title = {Entropy-driven stabilization of the cubic phase of MaPbI_{3} at room temperature},

author = {A. Bonadio and C. A. Escanhoela and F. P. Sabino and G. Sombrio and V. G. de Paula and Fabio Furlan Ferreira and A. Janotti and G. M. Dalpian and J. A. Souza},

url = {https://pubs.rsc.org/en/content/articlehtml/2021/ta/d0ta10492b},

doi = {10.1039/d0ta10492b},

issn = {2050-7496},

year  = {2021},

date = {2021-01-19},

urldate = {2021-01-19},

journal = {J. Mater. Chem. A},

volume = {9},

number = {2},

pages = {1089--1099},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Methylammonium lead iodide (MAPbI3) is an important light-harvesting semiconducting material for solar-cell devices. We investigate the effect of long thermal annealing in an inert atmosphere of compacted MAPbI3 perovskite powders. The microstructure morphology of the MAPbI3 annealed samples reveals a well-defined grain boundary morphology. The voids and neck-connecting grains are observed throughout the samples, indicating a well-sintered process due to mass diffusion transfer through the grain boundary. The long 40 h thermal annealing at T = 522 K (kBT = 45 meV) causes a significant shift in the structural phase transition, stabilizing the low-electrical conductivity and high-efficiency cubic structure at room temperature. The complete disordered orientation of MA cations maximizes the entropy of the system, which, in turn, increases the Pb–I–Pb angle close to 180°. The MA rotation barrier and entropy analysis determined through DFT calculations suggest that the configurational entropy is a function of the annealing time. The disordered organic molecules are quenched and become kinetically trapped in the cubic phase down to room temperature. We propose a new phase diagram for this important system combining different structural phases as a function of temperature with annealing time for MAPbI3. The absence of the coexistence of different structural phases, leading to thermal hysteresis, can significantly improve the electrical properties of the solar cell devices. Through an entropy-driven stabilization phenomenon, we offer an alternative path for improving the maintenance, toughness, and efficiency of the optoelectronic devices by removing the microstructural stress brought by the structural phase transformation within the solar cell working temperature range.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}