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The electronic structure of benzvalene : Photoelectronspectroscopic studies
Authors:Peter Bischof  Rolf Gleiter  Ekkehard Müller
Affiliation:Institut für Organische Chemie der Technischen Hochschule D-61 Darmstadt, West Germany;Organisch Chemisches Institut der Universität D-75 Karlsruhe, West Germany
Abstract:The photoelectron(PE)spectrum of tricyclo[3.1.0.02,6] hex-2-ene(benzvalene 1) has been recorded. The first four bands in the PE spectrum of 1 can be assigned to transitions to 2B2, 2A1, 2A2 and 2B1 states of 11. This assignment is discussed in terms of the results of semiempirical and ab initio calculations on 1. Furthermore the highest occupied MO's of 1 are derived qualitatively from an interaction diagram between a distorted bicyclobutane and an ethylene moiety.
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