Solvent effects on electronic properties, geometries and internal rotation barriers of bithiophenes. An ab initio self-consistent reaction field theoretical study

被引：14

作者：

Hernandez, V ^{[1
]}

Navarrete, JTL ^{[1
]}

机构：

[1] UNIV MALAGA,DEPT QUIM FIS,E-29071 MALAGA,SPAIN

来源：

SYNTHETIC METALS | 1996年 / 76卷 / 1-3期

关键词：

solvent effects; electronic properties; bithiophene; internal rotation barriers; theoretical study;

D O I：

10.1016/0379-6779(95)03457-U

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A self-consistent reaction field (SCRF) theoretical model has been used to simulate the average solvent effects on some pi-conjugated organic thiophene dimers. Restricted Hartree-Fock molecular orbital calculations, using ab initio basis sets up to 6-31 + G*, are reported on geometries, total energies and rotational barriers of 2,2'-bithiophene, and its 3,3'- and 3,4'-dimethyl derivatives.

引用

页码：221 / 224

页数：4

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