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.

Desenvolvimento de sistemas multifuncionais baseados em híbridos orgânico-inorgânicos dopados

Pós-graduação em Química - IQ

Ureasil-polyether hybrid blend with tuneable hydrophilic/hydrophobic features based on U-PEO1900 and U-PPO400 mixtures

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Direct Synthesis of Ag Nanoparticles Incorporated on a Mesoporous Hybrid Material as a Sensitive Sensor for the Simultaneous Determination of Dihydroxybenzenes Isomers

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

Structure of Hydrophobic Ambient-Pressure-Dried Aerogels Prepared by Sonohydrolysis of Tetraethoxysilane with Additions of N,N-Dimethylformamide

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

Photo-Induced Conductivity of Heterojunction GaAs/Rare-Earth Doped SnO2

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Influence of a co-substituted A-site on structural characteristics and ferroelectricity of (Pb, Ba, Ca)TiO3 complex perovskites: analysis of local-, medium- and long-range order

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

Structure and catalytic properties of sulfated zirconia foams

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

Chitosan/(ureasil-PEO hybrid) blend for drug delivery

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Synthesis and characterization of alpha-nickel (II) hydroxide particles on organic-inorganic matrix and its application in a sensitive electrochemical sensor for vitamin D determination

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

Pluronics F-127/L-81 Binary Hydrogels as Drug-Delivery Systems: Influence of Physicochemical Aspects on Release Kinetics and Cytotoxicity

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

Simultaneous determination of epinephrine and dopamine by electrochemical reduction on the hybrid material SiO2/graphene oxide decorated with Ag nanoparticles

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

Development of organic-inorganic polymeric film formers for controlled drug release and wound care

Film forming polymeric systems represents a new and unexplored technology of systems forskin or wounds protection and for controlled drug release. The aim of this work was to study the use of polymeric organic-inorganic ureasil-polyether hybrids synthesized by the sol-gel process as film forming system containing silver sulfadiazine as model drug. The film formationtime can be controlled by changing the precursor/catalyst ratio used during the step of hydrolysis and condensations. The results showed that the precursor/catalyst proportion influences both the visual characteristics and time required to form the film. The precursor/catalyst ratio equal to 20.8 m/v was considered ideal due to promote the homogeneous and transparent film formation in less than 5 minutes. The release profile of sulfadiazine is dependent on the characteristics of the matrixes: matrix more hydrophobic as ureasil-POP provided a slowed released mainly due to the low swelling of the matrix. The more hydrophilic ureasil-POE matrix presents a large capacity to swell and favors the faster release of the drug. The set of results showed the possibility of future use of these systems for treating wounds caused by burns.

Efeitos fotocrômico e termocrômico em ormosils dopados com azobenzenos

The sol-gel process and the wide variety of alkoxides commercially available have facilitated the processing of various Organic-Inorganic Hybrid Materials. In general, the hybrids are excellents matrix to incorporate organic or inorganic dopants that presents photochromic, thermochromic, and halochromic effects and in some cases photorefractive effects. The GPTS-TEOS hybrid matrix when deposited in the form of film is very resistant, adherent, has excellent transparency in visible region and allows to be doped with various azo-dye and metal salts of unusual oxidation states. One of the main characteristics of the azo-dyes when immersed in some hybrid matrix , is the capacity to isomerizes through group Azo (-N = N-) would can be commutated between the Cis (Z) and Trans (E) configurations by means of light or heat. Our goal was through the sol-gel process to prepare hybrid films of GPTS-TEOS doped with azo-dyes Methyl Red and Disperse Red 1, and characterize them optically. The characterizations are performed using techniques of UV / Vis spectroscopy, to identify changes in the absorption band of azo-dyes in the presence of optical pumping, (photochromic effects), in function of temperature (thermochromic effect). These properties are of wide scientific and technological interest because they will contribute to the confection Smart Windows (windows sensible to light), temperature sensors monitored optically and also in the recording of amplitude and phase diffraction gratings