Estudos de compostos baseado no ligante fenilhidrazonopropanodinitrila para-substituída e seus compostos de coordenação visando sua aplicação em dispositivos ópticos não-lineares
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Data
2014-02-07
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Universidade Federal de Goiás
Resumo
In this study, the synthesis of five carbonylcyanidephenylhydrazone (ccp), with general
formula [RC6H4NHNC(CN)2], where R (= -CH3, -H, -COOH, -CN e -NO2), and their
coordination complexes with Ag(I) is presented. Subsequently, these compounds were
characterized using spectroscopic methods. The analysis of the compound ccp-H by X
Ray diffraction reveals that structurally this compound consists of a nearly linear and
planar polymeric form. Data from infrared spectroscopy suggest the formation of
hydrogen bonds between the units ccp. In the synthesized Ag(I) coordination
compounds, the coordination of each Ag(I) occurs with three ccp units, forming a
tridentate ligand-metal coordination with the formation of a three-dimensional structure.
In the evaluation of the potential of these compounds to present expressive nonlinear
optical properties (NLO), with special attention to the first hyperpolarizability (β),
methods from Density Functional Theory (DFT) were employed to describe the
structural and electronic characteristics of these compounds, and in the calculation of
this parameter. The results show that the incorporation of a group with a strong electron
acceptor character, along with the introduction of Ag(I), increases significantly the
values. On the other hand, the results suggest that the CAM-B3LYP functional provides
more reliable values, since the calculations based on this functional reproduced well
experimental values of related to compounds used to calibrate the instrumentation
used in these measurements. Based on the estimated values, it is expected that the
studied coordination polymers present promising characteristics for use in photonic
devices.
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Palavras-chave
Fenilhidrazonopropanodinitrilas, Ag(I), ONL, DFT, Primeira hiperpolarizabilidade, Phenylhydrazonepropanedinitrile, First hyperpolarizability
Citação
CAIXETA, B. P. Estudos de compostos baseado no ligante fenilhidrazonopropanodinitrila para-substituída e seus compostos de coordenação visando sua aplicação em dispositivos ópticos não-lineares. 2014. 82 f. Dissertação (Mestrado em Química) - Universidade Federal de Goiás, Catalão, 2014.