A quantum chemical study of 1,2,4-triazine reactivity in reactions with electrophilic and nucleophilic reagents

被引：0
|
作者：
Bunev A.S. [1 ]
Statsyuk V.E. [1 ]
Tudakova Ya.A. [1 ]
机构：
[1] Togliatti State University,
来源：
Journal of Structural Chemistry | 2011年 / 52卷 / 2期
关键词：
1,2,4-triazine; Density functional theory; Electronic structure; Fukui coefficients; Thermodynamic parameters;
D O I：
10.1134/S0022476611020260
中图分类号：
学科分类号：
摘要：
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. © 2011 by A. S. Bunev, V. E. Statsyuk, and Ya. A. Tudakova.
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页码：428 / 431
页数：3
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