Aromatic C-H bond rupture; a Density Functional, B3LYP, study

被引：0
|
作者：
Kubba, RM [1 ]
机构：
[1] Univ Baghdad, Coll Sci, Dept Chem, Baghdad, Iraq
来源：
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES | 2005年 / 60卷 / 11-12期
关键词：
benzene; C-H rupture; Density Functional; calculation;
D O I：
暂无
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Unrestricted Density Functional (B3LYP) calculations with the 6-311 G(d) basis were done for benzene (C6H6) with successive elongation of one C-H bond. Gradual increase in the total energy resulted til C-H bond length of about 3.7 angstrom, followed by a sudden decrease in energy on further elongation of the bond. The estimated activation energy for the reaction was 152.346 kcal/mol, much higher than the value calculated with the semiempirical PM3 method.
引用
收藏
页码：861 / 862
页数：2
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