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Journal Article

The C4H4CO Potential Surface. Reactions Involving Bicyclo[2.1.0]pentenone

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Citation

Schweig, A., & Thiel, W. (1980). The C4H4CO Potential Surface. Reactions Involving Bicyclo[2.1.0]pentenone. Journal of Computational Chemistry, 1(2), 129-133. doi:10.1002/jcc.540010204.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-038B-B
Abstract
MNDO and MINDO/3 calculations were used to study the photochemical formation, thermal rearrangements, and dissociation of bicyclo[2.1.0]pentenone. The “forbidden” thermal conversion to cyclopentadienone requires little activation, which accounts for the low kinetic stability of bicyclo[2.1.0]pentenone. The theoretical results seem to be compatible with the available experimental evidence for the tri-tert-butyl-substituted systems and suggest an explanation for observed differences in reactivity.