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The π-Orbital Energies of the Acenes

✍ Scribed by Patricia A. Clark; F. Brogli; E. Heilbronner

Publisher
John Wiley and Sons
Year
1972
Tongue
German
Weight
673 KB
Volume
55
Category
Article
ISSN
0018-019X

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✦ Synopsis

Abstract

The ‘observed’ π‐orbital energies ϵ~v,j~ = −I~v,j~ derived from the vertical ionization potentials obtained by a photoelectron spectroscopic investigation of the acenes benzene A(1), naphthalene A(2), anthracene A(3), naphthacene A(4) and pentacene A(5) have been compared with π‐orbital energies calculated by three different approximations: (a) the standard Hückel HMO model; (b) a first‐order perturbation treatment, based on (a), that takes into account bond length changes which follow the ionization process; (c) a SCF π‐electron model of the type proposed by Pople and by Pariser & Parr. In agreement with previous experience it is found that model (b) yields the most satisfactory parametrization of the experimental data.

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