MOLECULAR STRUCTURE OF 3-AMINO[1,2,4]TRIAZOLO[4,3-a]PYRIMIDIN-5-ONE IN DIFFERENT TAUTOMERIC FORMS: A DFT AND QTAIM STUDY

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