Molecular Structure of 3-Amino[1,2,4]Triazolo-[4,3-A]Pyrimidin-5-One in Various Tautomeric Forms: Investigation by DFT and QTAIM Methods

The structure and relative stability of the tautomers of 3-amino[ 1 , 2 , 4 ]triazolo[4,3-a]pyrimidin-5-one in the gas phase and in aqueous solution were studied by the DFT B3LYP/6-311++(2d,2p) method. The parameters of the intramolecular hydrogen bonds were calculated in terms of "atoms in mol...

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Bibliographic Details
Published in:Chemistry of heterocyclic compounds (New York, N.Y. 1965) N.Y. 1965), 2014-06, Vol.50 (3), p.319-326
Main Authors: Astakhov, A. V., Chernyshev, V. M.
Format: Article
Language:English
Subjects:
Analysis
Chemistry
Chemistry and Materials Science
Density functionals
Hydrogen
Investigations
Methods
Organic Chemistry
Pharmacy
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Summary:The structure and relative stability of the tautomers of 3-amino[ 1 , 2 , 4 ]triazolo[4,3-a]pyrimidin-5-one in the gas phase and in aqueous solution were studied by the DFT B3LYP/6-311++(2d,2p) method. The parameters of the intramolecular hydrogen bonds were calculated in terms of "atoms in molecules" theory (AIM), and their effect on the stability of the tautomeric forms was assessed.
ISSN:0009-3122
1573-8353
DOI:10.1007/s10593-014-1479-2