Ab initio calculations of enthalpies of hydrogenation, isomerization, and formation of cyclic C-5 hydrocarbons

被引：13
|
作者：
Rogers, DW
McLafferty, FJ
Podosenin, AV
机构：
[1] Chemistry Department, Brooklyn Center, Long Island University, Brooklyn
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 26期
关键词：
D O I：
10.1021/jp970252v
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：
We have obtained Delta(f)H(298) for 11 C-5 cyclic hydrocarbons by calculating Delta(hyd)H(298) and Delta(isom)H(298) via the G2(MP2) and G2(MP2,SVP) ab initio methods, taking Delta(f)H(298)(cyclopentene) as a known reference point. The arithmetic mean deviation between G2(MP2) calculated Delta(f)H(298) and experimental Delta(f)H(298) values is < 1 kcal mol(-1) for the 5 compounds that have been studied experimentally.
引用
收藏
页码：4776 / 4780
页数：5
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