Ring strain energy and enthalpy of formation of oxiranone: An ab initio theoretical determination

被引：26
|
作者：
Rodriquez, CF
Williams, IH
机构：
[1] School of Chemistry, University of Bath
来源：
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1997年 / 05期
关键词：
D O I：
10.1039/a606820k
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
The enthalpy of formation Delta H-f,298(0) for oxiranone is estimated as -190 +/- 10 kJ mol(-1) by means of ab initio molecular orbital calculations at the QCISD(T)=full/6-311G(2df,p)//MP2=full/6-311G(d,p) level of theory, corresponding to a conventional ring strain energy of 169 kJ mol(-1). The QCISD(T) calculated enthalpy of formation of cyclopropanone is 6.3 kJ mol(-1). The oxiranone ring is probably slightly less strained than the cyclopropanone ring.
引用
收藏
页码：953 / 957
页数：5
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