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

页码：953 / 957

页数：5

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