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Extended Hückel Molecular Orbital Calculations for the Bridged Annulenes

✍ Scribed by Angelo Gavezzotti; Massimo Simonetta

Publisher
John Wiley and Sons
Year
1976
Tongue
German
Weight
764 KB
Volume
59
Category
Article
ISSN
0018-019X

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✦ Synopsis

Abstract

Extended Hückel molecular orbital calculations have been performed for bridged [10], [12] and [14]annulenes. Orbital energies and wave functions were used to investigate the relative stabilities of different geometries. The theoretical results were also used to reinforce and complement available experimental information about aromaticity and reactivity of this series of molecules. Some spectroscopic properties are also discussed.

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