TY - JOUR
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 - http://www.scopus.com/inward/record.url?scp=0002744782&partnerID=8YFLogxK
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 -