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
| Autor: | Márcia Barsottelli Procópio, Amary Cesar |
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| Jazyk: | English<br />Spanish; Castilian<br />Portuguese |
| Rok vydání: | 2009 |
| Předmět: | |
| Zdroj: | Química Nova, Vol 32, Iss 5, Pp 1157-1163 (2009) |
| Druh dokumentu: | article |
| ISSN: | 0100-4042 1678-7064 |
| DOI: | 10.1590/S0100-40422009000500014 |
| Popis: | 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. |
| Databáze: | Directory of Open Access Journals |
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