THEORETICAL ENERGIES OF REPRESENTATIVE CARBON-CARBON BONDS

被引：8
|
作者：
BARONE, V
FLISZAR, S
机构：
[1] Université de Montréal, Département de Chimie, Montréal, Quebec, H3C 3J7
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1995年 / 55卷 / 06期
关键词：
D O I：
10.1002/qua.560550605
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：
A bond-energy formula deduced by means of the Hellmann-Feynman theorem is applied to selected simple hydrocarbons. The required potentials at the nuclei are calculated with the help of large basis-set expansions including polarization functions. The carbon-carbon bond energy of ethane is evaluated at similar to 70 kcal mol(-1). The cc bond energies of ethane, ethylene, acetylene, benzene, and cyclopropane are approximately in a ratio of 1:2.0:3.0:1.65:1.0. Limitations and possible improvements in future applications of this energy formula are discussed. (C) 1995 John Wiley & Sons, Inc.
引用
收藏
页码：469 / 476
页数：8
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