The enthalpy of formation ΔHof,298 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.
|Number of pages||5|
|Journal||Journal of the Chemical Society. Perkin Transactions 2|
|Publication status||Published - 1 May 1997|
ASJC Scopus subject areas