Polarizabilidades e primeira hiperpolarizabilidades elétricas dipolares de ésteres E-4-amino-trans-1,3-butadienil-(1',2'-di-hidroxibenzeno) de boro, alumínio e gálio

Química Nova

Márcia Barsottelli Procópio¹  Amary Cesar¹ 

[1] ,Universidade Federal de Minas Gerais Instituto de Ciências Exatas Departamento de QuímicaBelo Horizonte MG ,Brasil

关键词: dipole (hyper)polarizabilities;    boronates;    aluminates and galiates;    Hartree-Fock calculations;   

DOI  :  10.1590/S0100-40422009000500014

来源: SciELO

【 摘 要 】

Static electric dipole polarizabilities and first hyperpolarizabilites have been calculated for the title molecules and their 3' and 4'-nitro derivatives at ab-initio Hartree- Fock/6-31G(d, p) level. The influence of the pivotal p vacant 3A elements (B, Al or Ga) substitution on the electrical properties of these molecules is detailed. The axial vector components of the first hyperpolarizabilities β(0) of the push-pull 4'-nitro derivatives, -18.2×10-32 esu (B), -21.1×10-32 esu (Al) and -20.8×10-32 esu (Ga) are calculated to be as much as fourfold larger then that calculated for the p-nitroaniline, a reference organic molecule for comparison for this type of molecular property.

【 授权许可】

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