ACCURATE CALCULATIONS OF THE OXO-HYDROXY TAUTOMERS OF URACIL

被引：48

作者：

GOULD, IR ^{[1
]}

HILLIER, IH ^{[1
]}

机构：

[1] UNIV MANCHESTER, DEPT CHEM, OXFORD RD, MANCHESTER M13 9PL, LANCS, ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1990年 / 02期

关键词：

D O I：

10.1039/p29900000329

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The geometric structures of the three lowest-energy tautomers of uracil have been calculated at the 6-31 G** SCF level. Their relative energies have been calculated with the inclusion of correlation and zero-point energy effects. The dioxo-form is predicted to be the most stable, with the 2-hydroxy4-oxo and 2-oxo-4-hydroxy forms being higher in energy by 46 and 52 kJ mol-1, respectively.

引用

页码：329 / 330

页数：2

共 14 条

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