DENSITY-FUNCTIONAL CONFORMATIONAL-ANALYSIS OF 1,2-ETHANEDIOL

被引：43

作者：

CSONKA, GI ^{[1
]}

CSIZMADIA, IG ^{[1
]}

机构：

[1] UNIV TORONTO,DEPT CHEM,TORONTO,ON M5S 1A1,CANADA

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 243卷 / 5-6期

基金：

匈牙利科学研究基金会; 加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/0009-2614(95)00846-V

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：

Generalized gradient approximation density functional theory calculations at BP, B3P, BLYP and B3LYP levels coupled with a series of basis sets of increasing quality are presented for the six gauche conformers of 1,2-ethanediol. The results show that the extent of the correlation effects depends on the functional and that these methods reproduce correctly the consequences of correlation. The neighboring OH group orients the other OH group and this results in a preferred orientation.

引用

页码：419 / 428

页数：10

共 25 条

[1]

[Anonymous], 1986, AB INITIO MOL ORBITA

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].