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The Electronic Structure of Cubane (C8H8) as Revealed by Photoelectron Spectroscopy

✍ Scribed by Peter Bischof; Philip E. Eaton; Rolf Gleiter; Edgar Heilbronner; Taylor B. Jones; Hans Musso; Andreas Schmelzer; Reinhard Stober

Publisher
John Wiley and Sons
Year
1978
Tongue
German
Weight
592 KB
Volume
61
Category
Article
ISSN
0018-019X

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✦ Synopsis

Abstract

High resolution He (IΞ±) and He (IIΞ±) photoelectron spectra of cubane are reported. The assignments of the bands to different states of the cubane radical cation are made on the basis of ab initio STO‐3G and MINDO/3 calculations, using geometries optimized within each treatment. The vibrational fine‐structure observed supports the proposed assignment. An open shell MINDO/3 model for ground state cubane radical cation suggests that the Jahn‐Teller distorted system fluctuates between twelve equivalent structures of C~2v~‐symmetry. Localized molecular orbitals derived from the STO‐3G model of cubane indicate that the major feature which discriminates this molecule with respect to other hydrocarbons is the large interaction matrix element between the opposed CC‐σ‐orbitals of each face.

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✍ Evi Honegger; Philip E. Eaton; B. K. Ravi Shankar; Edgar Heilbronner πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 German βš– 373 KB

The photoelectron (PE.) spectrum of the title compound has been assigned by comparison with the PE. spectrum of cubane (2), aided by ab initio STO-3G calculations using localized molecular orbitals. On the basis of the information available to date, the most satisfactory orbital sequence, Koopmans t