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

Christopher F. Rodriquez, Ian H. Williams

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)953-957
Number of pages5
JournalJournal of the Chemical Society. Perkin Transactions 2
Volume1997
Issue number5
DOIs
Publication statusPublished - 1 May 1997

ASJC Scopus subject areas

  • Chemistry(all)

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