TAUTOMERIC EQUILIBRIA IN 2-HYDROXYPYRIDINE AND IN CYTOSINE - AN ASSESSMENT OF DENSITY-FUNCTIONAL METHODS, INCLUDING GRADIENT CORRECTIONS

被引：56

作者：

HALL, RJ ^{[1
]}

BURTON, NA ^{[1
]}

HILLIER, IH ^{[1
]}

YOUNG, PE ^{[1
]}

机构：

[1] UNIV MANCHESTER,MANCHESTER COMP CTR,MANCHESTER M13 9PL,LANCS,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 220卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)00140-5

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 free energy differences between the enol and keto tautomers of 2-hydroxypyridine and of cytosine are calculated employing density functional techniques including gradient corrections. In both cases the keto form is predicted to be more stable than the enol form, a result in qualitative disagreement with experiment.

引用

页码：129 / 132

页数：4

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