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Relaxation in torsional motion of triplet oxirane

Authors :
Otto P. Strausz
R. K. Gosavi
Imre G. Csizmadia
G. R. Demare
Source :
Chemical Physics Letters. 62:339-340
Publication Year :
1979
Publisher :
Elsevier BV, 1979.

Abstract

The rotational barrier height E rot in the lowest triplet state oxirane molecule was calculated to be 26.3 kcal/mole using a double zeta basis set with partial geometry optimization. This suggest ldrelaxedrd rotation and the computed e (T 1 - E (S o ) + E rot value is commensurate with the enthalpy change for the oxirane-forming O( 3 P) + C 2 H 4 reaction, thus providing a rationale for the stereochemical features of the reaction.

Details

ISSN :
00092614
Volume :
62
Database :
OpenAIRE
Journal :
Chemical Physics Letters
Accession number :
edsair.doi...........9310ee8e04471b779621b5964a03d521
Full Text :
https://doi.org/10.1016/0009-2614(79)80192-x