Theoretical investigation of geometric configurations and vibrational spectra in citric acid complexes

The performance of advanced electronic ceramics is directly related to the synthesis route employed. Sol-gel methods are widely used for this purpose. However, the physicochemical intermediate steps are still not well understood. Better understanding and control of these processes can improve the final quality of samples. In this work, we studied theoretically the formation of metal complexes between citric acid and lithium or barium metal cations with different citric acid/metal proportions, using Density Functional Theory electronic structure calculations. Infrared and Raman scattering spectra were simulated for the more stable geometric configurations. Using this methodology, we identified some features of complexes formed in the synthesis process. Our results show that the complexes can be distinguished by changes in the bands assigned to C=O, COH-, and COO- group vibrations. An estimate of the most stable complexes is made based on total energy.

Biomaterials from blends of fluoropolymers and corn starch-implant and structural aspects

The development of polymeric blends to be used as matrices for bone regeneration is a hot topic nowadays. In this article we report on the blends composed by corn starch and poly(vinylidene fluoride), PVDF, or poly(vinylidene fluoride-trifluoroethylene), P(VDF-TrFE), to obtain biocompatible materials. Blends were produced by compressing/annealing and chemically/structurally characterized by micro-Raman scattering and Fourier transform infrared (FTIR) absorption spectroscopies, dynamic mechanical analysis (DMA) and scanning electron microscopy (SEM), besides in vivo study to evaluate the tissue response. Vibrational spectroscopy reveals no chemical interaction between the polymers and starch, absence of material degradation due to compressing/annealing process or organism implantation, and maintenance of a and ferroelectric crystalline phases of PVDF and P(VDF-TrFE), respectively. As a consequence of absence of interaction between polymers and starch, it was possible to identify by SEM each material, with starch acting as filler. Elastic modulus (E') obtained from DMA measurement, independent of the material proportion used in blends, reaches values close to those of cancellous bone. Finally, the in vivo study in animals shows that the blends, regardless of the composition, were tolerated by cancellous bone. (C) 2013 Elsevier B.V. All rights reserved.

Large-Area Plasmonic Substrate of Silver-Coated Iron Oxide Nanorod Arrays for Plasmon-Enhanced Spectroscopy

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Vibrational spectroscopy for probing molecular-level interactions in organic films mimicking biointerfaces

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

On the distinct molecular architectures of dipping- and spray-LbL films containing lipid vesicles

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Propriedades estruturais e espectroscópicas de complexos de difenilfosfinatos dos sistemas ternários 'LA'-'CE'-'EU'/'LA'-CE'-'TB'

Pós-graduação em Química - IQ

Deposição e caracterização de filmes de óxido de cobalto por sputtering reativo

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Preparation, thermal characterization, and DFT study of the bacterial cellulose

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Exploring copper nanostructures as highly uniform and reproducible substrates for plasmon-enhanced fluorescence

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Structural and Electrochemical Properties of Lutetium Bis-Octachloro-Phthalocyaninate Nanostructured Films. Application as Voltammetric Sensors

Thin films of the bis[2,3,9,10,16,17,23,24-octachlorophthalocyaninate] lutetium(III) complex (LuPc2Cl32) have been prepared by the Langmuir-Blodgett and the Langmuir-Schaefer (LS) techniques. The influence of the chlorine substituents in the structure of the films and in their spectroscopic, electrochemical and sensing properties has been evaluated. The pi-A isotherms exhibit a monolayer stability greater than the observed in the unsubstituted analogue (LuPc2), being easily transferred to solid substrates, also in contrast to LuPc2. The LB and LS films present a linear growth forming stratified layers, monitored by UV-VIS absorption spectroscopy. The latter also revealed the presence of LuPc2Cl32 in the form of monomers and aggregates in both films. The FTIR data showed that the LuPc2Cl32 molecules present a non-preferential arrangement in both films. Monolayers of LB and LS were deposited onto 6 nm Ag island films to record surface-enhanced resonance Raman scattering (SERRS), leading to enhancement factors close to 2 x 10(3). Finally, LB and LS films deposited onto ITO glass have been successfully used as voltammetric sensors for the detection of catechol. The improved electroactivity of the LB and LS films has been confirmed by the reduction of the overpotential of the oxidation of catechol. The enhancement of the electrocatalytic effect observed in LB and LS films is the result of the nanostructured arrangement of the surface which increases the number of active sites. The sensors show a limit of detection in the range of 10(-5) mol/L.

Structural and functional characterization of barium zirconium titanate/epoxy composites

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

The oxidation of hydroxylamine on Pt-, and Pd-modified Au electrodes in aqueous electrolytes: Electrochemical and in situ spectroscopic studies

The electrooxidation of hydroxylamine, NH2OH, in 0.1 M phosphate buffer (PB, pH = 7) on Pt-, and Pd-modified Au electrodes prepared by galvanic displacement of underpotential deposited Cu, was investigated by electrochemical techniques and three and in situ vibrational probes, substrate-induced surface enhanced Raman scattering, SI-SERS, surface enhanced infrared absorption, SEIRAS, and Fourier transform infrared reflection-absorption, IRAS, spectroscopies. Analyses of the results obtained made it possible to identify at low overpotentials, solution phase (sol) and adsorbed (ads) nitric oxide, NO, as well as solution phase nitrous oxide, N2O. As the potential was increased, the peak(s) ascribed to NO(ads) gained in intensity and new features associated with NO2−(ads) and NO2−(sol) were clearly discerned. Further excursion toward higher potentials yielded an additional peak assigned to NO2(ads). This behavior is analogous to that found for bare Au electrodes in a potential region in which the metal is at least partially oxidized under otherwise the same experimental conditions.

Photoluminescence of BaZrO3 explained by a order/disorded transformation

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Third-order nonlinearities and other properties of molybdenum lead-pyrophosphate glass

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Íons terras raras inseridos em matrizes poliméricas de germânio e enxofre para preparação de materiais com propriedades ópticas

Pós-graduação em Química - IQ