Tetrahedron

Force field-SCF calculations on cyclopropene intermediates in carbene rearrangements. Comparison with experiment

C Wentrup, C Mayor, J Becker, HJ Lindner

Index: Wentrup, Curt; Mayor, Claude; Becker, Juergen; Lindner, Hans Joerg Tetrahedron, 1985 , vol. 41, # 8 p. 1601 - 1612

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Citation Number: 29

Abstract

Heats of formation and geometries of benzocyclopropene, cyclopropa [b] naphthalene, bicyclo [4.1. 0] hepta-2, 4, 7-triene, and benzannelated derivatives have been calculated with a combined force field-SCF program. The bicycloheptatrienes are stabilized relative to the isomeric arylcarbenes by benzannelation, and destabilized by loss of aromaticity and/or increased strain. 1-Naphthylcarbene, 2-naphthylcarbene, 9-phenanthrylcarbene and 9- ...

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