Croatica Chemica Acta, Vol. 57 No. 6, 1984.
Original scientific paper
A Molecular-Orbital Study of the Thermal Walk Rearrangement of Bicyclo[2.1.0]pent-2-ene
Per N. Skancke
; Department of Chemistry, Institute of Mathematical and Physical Sciences, University Tromso, P. 0. Box 953, N-9001 Tromso, Norway
Abstract
Ab initio molecular orbital studies with geometry optimizations
indicate that in the walk rearrangement of bicyclo-[2.l.O]pent-2-
-ene the reaction path that goes via inversion of the migrating ·
center is slightly preferred. The transition state is however found
to have a diradical nature and thus is not stabilized by positive
orbital interaction between the migrating center and the ring.
Keywords
Hrčak ID:
194035
URI
Publication date:
21.5.1985.
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