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

共 15 条

[11]

SALANECK WR, 1989, SYNTHETIC MET, V28, pC451, DOI 10.1016/0379-6779(89)90558-4

[12] THERMOCHROMISM IN POLY(3-HEXYLTHIOPHENE) IN THE SOLID-STATE - A SPECTROSCOPIC STUDY OF TEMPERATURE-DEPENDENT CONFORMATIONAL DEFECTS [J].

SALANECK, WR ;

INGANAS, O ;

THEMANS, B ;

NILSSON, JO ;

SJOGREN, B ;

OSTERHOLM, JE ;

BREDAS, JL ;

SVENSSON, S .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (08) :4613-4619

[13]

THEMANS B, 1989, SYNTHETIC MET, V28, pC359, DOI 10.1016/0379-6779(89)90546-8

[14] ELECTRONIC-STRUCTURE OF THE ALKYL, BENZYL AND METHOXY DERIVATIVES OF POLYTHIOPHENE [J].

THEMANS, B ;

ANDRE, JM ;

BREDAS, JL .

SYNTHETIC METALS, 1987, 21 (02) :149-156

[15]

WINOKUR MJ, 1989, SYNTHETIC MET, V28, pC419, DOI 10.1016/0379-6779(89)90554-7

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