Polarizabilidades e primeira hiperpolarizabilidades elétricas dipolares de ésteres E-4-amino-trans-1,3-butadienil-(1',2'-di-hidroxibenzeno) de boro, alumínio e gálio Dipole polarizabilities and first hyperpolarizabilities of E-4-amine-trans-1,3-butadienyl-(1',2'-dihydroxibenzene) esters of boron, aluminum and gallium

• Main Authors: Márcia Barsottelli Procópio, Amary Cesar
• Format: Article
• Language: English
• Published: Sociedade Brasileira de Química 2009-01-01
• Series: Química Nova
• Subjects: dipole (hyper)polarizabilities; boronates; aluminates and galiates; Hartree-Fock calculations
• Online Access: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422009000500014
• ISSN: 0100-4042; 1678-7064

<abstract language="eng">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 &#946;(0) of the push-pull 4'-nitro derivatives, -18.2&#215;10-32 esu (B), -21.1&#215;10-32 esu (Al) and -20.8&#215;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.