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 Univ, Tolyatti, Russia
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2011年 / 52卷 / 02期
关键词：
1,2,4-triazine; density functional theory; electronic structure; Fukui coefficients; thermodynamic parameters; DERIVATIVES;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
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.
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收藏
页码：428 / 431
页数：4
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