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.
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页码：69 / 71
页数：3
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