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A theoretical study on the thermodynamic properties of the formation and decomposition of methyloxirane via triplet mechanisms

✍ Scribed by O.P. Strausz; R.K. Gosavi; G.R. De Maré; M.R. Peterson; L.G. Csizmadia

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
338 KB
Volume
70
Category
Article
ISSN
0009-2614

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✦ Synopsis

Molecular unrestncted Hartree-Fock calculations \krlth geometry optunizatlon have been camed out on eight triplet Isomers of CsH60 considered to be possible mtermedtates III the addtlon of 0(3P) atoms to propylene and in the Hg(3P) sensltlzation of methylowrane. The computed thermodynanuc stablhties reveal that four triplet states are ahslable in the fprmer an+ e&t trIplet states are available tn the latter reaction. The Isomer CH#IHCHzO IS more stable than OCHCH3CHz ihs latter feature gwes a satisfactory explanation for the evpenmental observation that in the 0(3P) + C3H6 reactlon proptonaldehyde IS the major carbonyl product.

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