A THEORETICAL-STUDY USING ABINITIO METHODS OF TAUTOMERISM IN CYTOSINE IN THE GAS-PHASE AND IN WATER

被引：34

作者：

GOULD, IR ^{[1
]}

GREEN, DVS ^{[1
]}

YOUNG, P ^{[1
]}

HILLIER, IH ^{[1
]}

机构：

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

来源：

JOURNAL OF ORGANIC CHEMISTRY | 1992年 / 57卷 / 16期

关键词：

D O I：

10.1021/jo00042a024

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The four lowest energy tautomers of cytosine have been modeled in the gas phase and in aqueous solution using ab initio methods. A basis set that includes polarization functions on all atoms is needed to predict the correct ordering of the tautomers in the gas phase. The effect of solvent has been modeled using both the self-consistent reaction field and polarized continuum methods. The results are consistent and agree with experiment for all but the 3(H)-amino-oxo form, where only the self-consistent reaction field method is in accord with experimental observations.

引用

页码：4434 / 4437

页数：4

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