Dynamic and structural models of pyrimidine in the lowest excited singlet state

被引：0
|
作者：
K. V. Berezin
L. M. Babkov
M. A. Kovner
机构：
[1] N. G. Chernyshevskii Saratov State University,Institute of the History of Natural Sciences and Engineering
[2] Russian Academy of Sciences,undefined
来源：
Journal of Structural Chemistry | 1997年 / 38卷
关键词：
Pyrimidine; Electronic Excitation; Normal Vibration; Symmetric Vibration; Symmetry Type;
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摘要：
Problems on the normal vibrations of pyrimidine in the ground and excited states are solved. The matrices of rotation and shift of normal coordinates due to electronic excitation and Franck-Condon integrals are calculated. The vibronic spectra of pyrimidine are interpreted. Based on this interpretation, bond lengths and bond angles in the electronically excited first singlet state of the molecule are calculated: C1C2 1.388 å, C2N3 1.366 å, N3C4 1.352 å, C-H 1.099 å; C6C1C2 105.5‡, N3C4N5 127.8‡, H2C2N3 110.1‡.
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页码：281 / 286
页数：5
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