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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


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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

https://hrcak.srce.hr/194035

Publication date:

21.5.1985.

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