A THEORETICAL-STUDY OF THE INFRARED-SPECTRUM OF URACIL

被引：18

作者：

GOULD, IR ^{[1
]}

VINCENT, MA ^{[1
]}

HILLIER, IH ^{[1
]}

机构：

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

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1992年 / 01期

关键词：

D O I：

10.1039/p29920000069

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The harmonic frequencies, IR intensities and the potential energy distribution of the vibrational modes of the dioxo tautomer of uracil are calculated at the Hartree-Fock 6-31G** level. The use of a common scale factor of 0.9 results in excellent agreement between calculated and observed frequencies except for the C = O stretching modes. The use of a potential energy decomposition scheme is shown to allow a comparison with the atomic character of the modes that are inferred from experiment.

引用

页码：69 / 71

页数：3

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