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

页码：861 / 862

页数：2

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