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An analysis of the electronic structure of 6,7-dimethyl-3-oxabicyclo[3.2.0]hepta-1,4,6-triene

✍ Scribed by Sustmann, Reiner ;Müller, Wolfgang ;Roth, Wolfgang R. ;Wittich, Dieter

Publisher
Wiley (John Wiley & Sons)
Year
1985
Tongue
English
Weight
192 KB
Volume
118
Category
Article
ISSN
0009-2940

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✦ Synopsis

The geometry and the n-electronic structure of 6,7-dimethyl-3-oxabicyclo[3.2.O]hepta-l,4,6triene (4) is analyzed by M N D O calculations and by the interpretation of the He-I-photoelectron spectrum. The calculated bond length alternations in 4 indicate olefinic resp. antiaromatic character. As H O M O and LUMO of 4 are mainly localized in the double bond of the cyclobutene subunit, electrophilic and nucleophilic reactions should occur at this bond. From the H O M O ZP of 7.82 eV a high degree of nucleophilic character is to be expected. Analyse der elektronischen Struktur yon 6,7-Dimethyl-3-oxabicyclo[3.2.O]hepta-l,4,6-trien Die Geometrie und n-Elektronenstruktur von 6,7-Dimethyl-3-oxabicyclo[3.2.0]hepta-l,4,6trien (4) wurde mittels MNDO-Rechnungen und des He(1)-Photoelektronenspektrums ana-1 2 3 4

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formed separately and the Pe stabilized as a bisphosphane complex['0T. The complex with tris(dimethy1amino)phosphane, the 1,1,1,3,3,3-hexakis(dimethylamino)-l?~~,32.~-triphospha-2-enium tetraphenylborate 2, is particularly easy to handle"']. In order to accept Pe from 2, however, the olefin must be