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Valence isomerization of ionized oxirane

✍ Scribed by Charles E. Hudson; Albert J. Alexander; David J. McAdoo

Publisher
Elsevier Science
Year
1998
Tongue
French
Weight
494 KB
Volume
54
Category
Article
ISSN
0040-4020

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✦ Synopsis

The valence isomerization reactions of the cation radical of oxirane are investigated using ab initio QCISD methods. There are two stable forms of the ion with the ring intact. The O ionized form is the ground slate: a C-C ionized state lies 10.0 kJ/mol higher. The activation energy for ring opening is 23.2 ld/mol. The open form is planar, has C~ symmetry, and is 99.7 kJ/mol more stable than the ground state with the ring intact. IRC calculations at the MP2 level follow the reaction from both the conrotatory and disrotatory transition states.

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