Métodos de modelagem molecular para estudo e planejamento de compostos com propriedades óticas
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Data
2017-07-14
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Universidade Federal de Goiás
Resumo
In recent decades, the search for materials with nonlinear optical (NLO) properties was intensified
and currently covers a large variety of materials such as semiconductor multilayer structures,
organic, inorganic and organometallic compounds. Non-linear optical materials have been of great
interest in Physics and Chemistry of materials due to its potential applications in new technologies
such as, electro-optical devices with optical keys, frequency converters and electro-optical
modulators and photonic devices engineering. In this work we used Hartree Fock methods (HF)
and Density Functional Theory (DFT), as implemented in the Gaussian09 package to obtain the
geometric properties, electronics and optical from the compounds 4-nitroaniline, chalcone and
malonic acid Salicyl-hydrazone ((HO_2 C)(C_6 H_3)(OH)NHNCH(COOH)_2). As the latter
compound is not in literature, for the first time is presented a possible geometric structure, which
the simulation shows a planar structure with asymmetry due to its “push-pull” character which are
important characteristics for the second harmonic generation (SHG). Some properties were
obtained, such as the dipole moment, polarizability and hyperpolarizabilities of the first compound
order. Preliminary results show that the DFT produces larger values of hyperpolarizability by
comparing with the results obtained by the Hartree Fock method. The hyperpolarizability is
sensitive to the choice of the system of calculation, so in this work we used several arrangements
of the basic functions as Pople Nernst, in addition to others found in the literature, in order to
obtain the best possible description of the studied system.
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Palavras-chave
Primeira hiperpolarizabilidade, Teoria funcional da densidade, Salicilhidrazona do ácido malônico, First hyperpolarizability, Density functional theory, Salicilhidrazon malonic acid
Citação
FRANCISCO, G. S. Métodos de modelagem molecular para estudo e planejamento de compostos com propriedades óticas. 2017. 59 f. Dissertação (Mestrado em Química) - Universidade Federal de Goiás, Catalão, 2017.