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DOI: 10.1039/A606820K (Paper) Reference Section for: J. Chem. Soc., Perkin Trans. 2, 1997, 953-958

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

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Christopher F. Rodriquez and Ian H. Williams

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)[double bond, length as m-dash]full/6-311G(2df,p)//MP2[double bond, length as m-dash] 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.

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