MISSING-ORBITAL ANALYSIS ON HYPERPOLARIZABILITY-BETA OF ORGANIC-MOLECULES - ENHANCEMENT OF THE OFF-DIAGONAL COMPONENT BETA(ZXX) USING MULTIPLE SUBSTITUTIONS

被引：16

作者：

TOMONARI, M

OOKUBO, N

TAKADA, T

机构：

[1] Fundamental Research Laboratories, NEC Corp., Tsukuba, 305

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 236卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(95)00226-T

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The first-order hyperpolarizability components, beta(zzz) and beta(zzz) for C-2v molecules (the z axis being the principal axis) are analyzed after simplified sum-over-states calculations. Compared with p-nitroaniline (PNA), beta(zzz) is three times enhanced by x-extended pi conjugation realized by a bulky substrate in 9-amino-10-nitroanthracene (ANA) and by multiple substitutions in 1,5-diamino-2,4-dinitrobenzene (DDB). While ANA shows beta(zzz) unchanged because its z-directed charge transfer (CT) is similar to PNA, DDB has a beta(zzz) 1/3 of PNA, which is reduced by two weak CTs introduced by two ortho-positioned donor-acceptor pairs on both sides of the z axis.

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页码：475 / 484

页数：10

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