Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching

被引：45

作者：

Suponitsky, Kyrill Yu. ^{[1
,2
]}

Masunov, Artem E. ^{[2
]}

Antipin, Mikhail Yu. ^{[1
]}

机构：

[1] Russian Acad Sci, AN Nesmeyanov Organoelement Cpds Inst, Moscow 119991, Russia

[2] Univ Cent Florida, Nanosci Technol Ctr, Orlando, FL 32826 USA

来源：

MENDELEEV COMMUNICATIONS | 2008年 / 18卷 / 05期

基金：

俄罗斯基础研究基金会; 美国国家科学基金会;

关键词：

D O I：

10.1016/j.mencom.2008.09.013

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In certain cases for conjugated molecules, which can often be found in several conformations close in energy, hyperpolarizabilities of the rotamers differ by less than 20%, which is comparable to uncertainty in experimental data and this makes it possible to consider only one representative conformation in the process of computational design.

引用

页码：265 / 267

页数：3

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