On the origin of the gauche effect. A quantum chemical study of 1,2-difluoroethane

被引：41

作者：

Engkvist, O ^{[1
]}

Karlstrom, G ^{[1
]}

Widmark, PO ^{[1
]}

机构：

[1] IBM SWEDEN,S-20312 MALMO,SWEDEN

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 265卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(96)01385-1

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 conformational equilibrium of 1,2-difluoroethane has been investigated using ab initio quantum chemical calculations at the SCF, MP2 and CCSD(T) levels, with ANO basis sets. The relative stability of the gauche-conformation of 1,2-difluoroethane is found to be a consequence of the nodal structure of the singly occupied orbital in the CFH2 radical. It is also shown that the nodal structure of the singly occupied orbitals in the CFH biradical can explain the stability of the cis conformation of 1,2-difluoroethene.

引用

页码：19 / 23

页数：5

共 18 条

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