Ab initio conformational study of 2,2':5',2''-terthiophene

被引：29

作者：

Ciofalo, M ^{[1
]}

LaManna, G ^{[1
]}

机构：

[1] UNIV PALERMO, DIPARTIMENTO CHIM FIS, GRP CHIM TEOR, I-90123 PALERMO, ITALY

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 263卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(96)01166-9

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：

The conformers of 2,2':5',2 ''-terthiophene were determined through ab initio MO full geometry optimization with a 6-31G* basis set. Different minima were found corresponding to twisted anti,anti, syn,anti and syn,syn structures. An estimate of the interconversion rate between conformers was performed.

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页码：73 / 78

页数：6

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