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

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

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 interpretat...

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Bibliographic Details
Published in:Journal of structural chemistry Vol. 38; no. 2; pp. 281 - 286
Main Authors: Berezin, K. V., Babkov, L. M., Kovner, M. A.
Format: Journal Article
Language:English
Published: New York Springer Nature B.V 01-03-1997
Subjects:
Structural models
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Summary: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‡.
ISSN:0022-4766
1573-8779
DOI:10.1007/BF02762658