CONFORMATIONAL STUDY ON ALKYL-SUBSTITUTED THIOPHENE OLIGOMERS

被引：31

作者：

DOSSANTOS, DA ^{[1
]}

GALVAO, DS ^{[1
]}

LAKS, B ^{[1
]}

DOSSANTOS, MC ^{[1
]}

机构：

[1] UNIV FED PERNAMBUCO,DEPT QUIM FUNDAMENTAL,BR-50739 RECIFE,PE,BRAZIL

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 184卷 / 5-6期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/0009-2614(91)80037-X

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：

A series of Austin-method 1 geometry optimization on alkyl-substituted thiophene small oligomers has been carried out. Torsion potential curves for dimers are obtained as a function of the length of the alkyl side group and the substitution position. Ground-state geometries are predicted to be quite independent of the radical length. On the other hand, different side-chain couplings give rise to distinct torsion potential curves. A planar group-state geometry is obtained for 4,4'-dialkyl-bithiophene while in 3,3' and 3,4' coupled isomers, thiophenes are twisted by 90-degrees but have distinct torsion barriers. The importance of the present results to the structural features of alkyl-substituted polythiophenes is discussed.

引用

页码：579 / 583

页数：5

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