https://repositorio.ufba.br/handle/ri/14087
metadata.dc.type: | Artigo de Periódico |
Título : | Theoretical study of the static first hyperpolarizability of azo-enaminone compounds |
Otros títulos : | Journal of Chemical Physics |
Autor : | Cunha, Silvio do Desterro Oliveira, H. C. B. de Fonseca, T. L. Castro, M. A. Amaral, O. A. V. |
metadata.dc.creator: | Cunha, Silvio do Desterro Oliveira, H. C. B. de Fonseca, T. L. Castro, M. A. Amaral, O. A. V. |
Resumen : | In this work the static electric properties of azo-enaminones, with special emphasis to the vector component of the first hyperpolarizability βvec, are determined at the Hartree–Fock (HF) level with the electron correlation (EC) effects included through the second-order Møller–Plesset perturbation theory (MP2). The ab initio results, in accordance with previous semiempirical calculations, show that appropriate choices of substituents to be incorporated to the molecular structure can have a marked influence on the first hyperpolarizability. An initial study about the changes on the βvec values of these compounds, as a result of the incorporation of different donor groups, indicates that this property increases as function of the donor group strength tending to a saturated value. A comparison between our HF and MP2 results, for all compounds studied here, show that the βvec values are strongly affected by the effects of the electron correlation correction. |
metadata.dc.publisher.country: | Brasil |
metadata.dc.rights: | Acesso Aberto |
URI : | http://repositorio.ufba.br/ri/handle/ri/14087 |
Fecha de publicación : | 2003 |
Aparece en las colecciones: | Artigo Publicado em Periódico (Química) |
Fichero | Descripción | Tamaño | Formato | |
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S. Cunha.pdf | 236,18 kB | Adobe PDF | Visualizar/Abrir |
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