Navegando por Autor "DEL NERO, Jordan"

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Acesso aberto (Open Access)
Dye incorporation in polyphosphate gels: synthesis and theoretical calculations
(2003-06) DEL NERO, Jordan; GALEMBECK, André; SILVA, Sidicleia Bezerra Costa; SILVA, José Augusto Pereira da
In this work we described theoretical calculations on the electronic structure and optical properties of the dyes crystal violet and malachite green based in semiempirical methods (Parametric Method 3 and Intermediate Neglect of Differential Overlap / Spectroscopic - Configuration Interaction) and the synthesis of a new hybrid material based upon the incorporation of these dyes in an aluminum polyphosphate gel network. The samples are nearly transparent, free-standing thick films. The optical properties of the entrapped dyes are sensitive to chemical changes within the matrix caused either by gel aging or external stimulli such as exposition to acidic and basic vapors that can percolate within the matrix. Our theoretical modeling is in good agreement with the experimental results for the dyes.
Acesso aberto (Open Access)
Modeling of alkynes: synthesis and theoretical properties
(2003-06) ROSSETO, Renato; TORRES, José Celso; DEL NERO, Jordan
In this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence) spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.