The rotational barrier height Erot 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(T1- E(So) + Erot value is commensurate with the enthalpy change for the oxirane-forming O(3P) + C2H4 reaction, thus providing a rationale for the stereochemical features of the reaction.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry