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

Christopher F. Rodriquez; Ian H. Williams

doi:10.1039/A606820K

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

Christopher F. Rodriquez
, Ian H. Williams

Department of Chemistry

University of Bath

Research output: Contribution to journal › Article › peer-review

29 Citations (SciVal)

Abstract

The enthalpy of formation ΔH^of,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 language	English
Pages (from-to)	953-957
Number of pages	5
Journal	Journal of the Chemical Society. Perkin Transactions 2
Volume	1997
Issue number	5
DOIs	https://doi.org/10.1039/A606820K
Publication status	Published - 1 May 1997

ASJC Scopus subject areas

General Chemistry

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title = "Ring strain energy and enthalpy of formation of oxiranone: An ab initio theoretical determination",

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.",

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year = "1997",

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T1 - Ring strain energy and enthalpy of formation of oxiranone

T2 - An ab initio theoretical determination

AU - Rodriquez, Christopher F.

AU - Williams, Ian H.

PY - 1997/5/1

Y1 - 1997/5/1

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0002744782

U2 - 10.1039/A606820K

DO - 10.1039/A606820K

M3 - Article

AN - SCOPUS:0002744782

SN - 0300-9580

VL - 1997

SP - 953

EP - 957

JO - Journal of the Chemical Society. Perkin Transactions 2

JF - Journal of the Chemical Society. Perkin Transactions 2

IS - 5

ER -

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

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