Theoretical and experimental studies of adenine, purine and pyrimidine isolated molecule structure

High-resolution spectra of adenine isolated molecules and its deutero- and methyl- derivatives, and of purine were obtained using low-temperature IR spectroscopy in inert gas matrices. Normal modes of adenine and purine tautomers were calculated by the valence-force field method to interpret data ob...

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Bibliographic Details
Published in:Journal of molecular structure 1985-01, Vol.131 (3), p.333-346
Main Authors: Stepanian, S.G., Sheina, G.G., Radchenko, E.D., Blagoi, Yu.P.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Molecular spectra
Physics
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Summary:High-resolution spectra of adenine isolated molecules and its deutero- and methyl- derivatives, and of purine were obtained using low-temperature IR spectroscopy in inert gas matrices. Normal modes of adenine and purine tautomers were calculated by the valence-force field method to interpret data obtained. Force constants of model compounds —imidazole and pyrimidice—were used in calculations as zero parameters or adenine and purine. Results obtained lead to the conclusion that the imidazole ring tautomerization influences IR spectra band splitting.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(85)87035-6