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
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).
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页码:120 / 124
页数:5
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