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Journal of Structural Chemistry

2011 year, number 2

A QUANTUM CHEMICAL STUDY OF 1,2,4-TRIAZINE REACTIVITY IN REACTIONS WITH ELECTROPHILIC AND NUCLEOPHILIC REAGENTS

A. S. Bunev, V. E. Statsyuk, Y. A. Tudakova
Keywords: 1, 2, 4-triazine, density functional theory, electronic structure, Fukui coefficients, thermodynamic parameters
Pages: 436-439

Abstract

B3LYP/6-311+G(d,p) and MP2/6-31G(d,p) methods are used to study the electronic structure of a 1,2,4-triazine molecule. Quantitative characteristics of the reactivity are obtained in the form of atomic charges and Fukui coefficients. Thermodynamic characteristics are determined for the protonation reaction and addition of the hydride anion to a 1,2,4-triazine molecule.