First hyperpolarizabilities of 1,3,5-tricyano-2,4,6-tris(styryl)benzene derivatives:: ab initio studies and Hammett correlation

被引：13

作者：

Park, G

Cho, BR ^{[1
]}

机构：

[1] Korea Univ, Dept Chem, Seoul 136701, South Korea

[2] Korea Univ, Ctr Elect & Photorespons Mol, Mol Opt Elect Lab, Seoul 136701, South Korea

[3] Kookmin Univ, Dept Chem, Seoul 136702, South Korea

来源：

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 2005年 / 18卷 / 03期

关键词：

non-linear optical materials; octupole; first hyperpolarizabilities; ab initio; Hammett correlation;

D O I：

10.1002/poc.809

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

First hyperpolarizabilities (beta) of the 1,3,5-tricyano-2,4,6-tris(styryl)benzene derivatives were studied b an ab initio method (HF/6-31G). The beta values of these molecules increase with increase in donor strength, reaching a maximum value of 262 x 10(-30) esu with an oxyanion as the donor. Also, the electronic charge is more delocalized, and the HOMO-LUMO energy gap (DeltaE) and the bond length alternation (BLA) decrease with the same variation of the donor. Noteworthy is the excellent linear relationship between beta and 1/DeltaE(2) and sigma(gas)(+). These results may serve as a useful guideline for the design of two-dimensional octupoles with large first hyperpolarizabilities. Copyright (C) 2004 John Wiley Sons, Ltd.

引用

页码：264 / 267

页数：4

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