THEORETICAL INVESTIGATION OF THE CONFORMATIONAL BEHAVIOR OF 2,2'-BITHIOPHENE

被引：69

作者：

QUATTROCCHI, C

LAZZARONI, R

BREDAS, JL

机构：

[1] Service de Chimie des Matériaux Nouveaux, Centre de Recherche en Electronique et Photonique Moléculaire, Université de Mons-Hainaut, 7000 Mons

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 208卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)80088-7

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：

Quantum-chemical calculations are used to investigate the conformational structure of 2,2'-bithiophene taken as a model for polythiophene. The geometries of the optimal syn and anti conformations are fully optimized at the ab initio level using a double-zeta polarized (DZP) basis set. The energetics of the torsion around the inter-ring single bond are determined, within the rigid-rotor approximation, on the basis of these optimized geometries. The effects of electron correlation are analyzed with Moller-Plesset perturbation theory (MP2).

引用

页码：120 / 124

页数：5

共 20 条

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