| Autor: |
De Oliveira, H. C. B., Fonseca, T. L., Castro, M. A., Amaral, O. A. V., Cunha, S. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 10/22/2003, Vol. 119 Issue 16, p8417, 7p, 1 Diagram, 7 Charts |
| Abstrakt: |
In this work the static electric properties of azo-enaminones, with special emphasis to the vector component of the first hyperpolarizability β[sub vec], 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 β[sub vec] 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 β[sub vec] values are strongly affected by the effects of the electron correlation correction. © 2003 American Institute of Physics. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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