MOLECULAR STRUCTURE OF 3-AMINO[1,2,4]TRIAZOLO[4,3-<i>a</i>]PYRIMIDIN-5-ONE IN DIFFERENT TAUTOMERIC FORMS: A DFT AND QTAIM STUDY
DOI:
https://doi.org/10.1007/1613Keywords:
3-amino[1, 2, 4]triazolo[4, 3-a]pyrimidin-5-one, tautomerism, recyclization, intramolecular hydrogen bond, molecular structure, DFT, B3LYP, "atoms in molecules"Abstract
Tautomeric structures of 3-amino[1,2,4]triazolo[4,3-a]pyrimidin-5-one in the gas phase and aqueous solution were investigated using DFT B3LYP/6-311++(2d,2p) calculations. Intramolecular hydrogen bond parameters were calculated and their influence on the stability of the tautomeric forms evaluated using the quantum theory of "atoms in molecules".
How to Cite
Astakhov, A. V.; Chernyshev, V. M. Chem. Heterocycl. Compd. 2014, 50, 319. [Khim. Geterotsikl. Soedin. 2014, 349.]
For this article in the English edition see DOI 10.1007/s10593-014-1479-2
