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- Title
The Conjugative Interaction between π-Orbitals and Walsh- e-Orbitals in Bullvalene and Related Systems.
- Authors
Bischof, P.; Gleiter, R.; Heilbronner, E.; Hornung, V.; Schröder, G.
- Abstract
The photoelectron spectra of bullvalene ( 1), dihydrobullvalene ( 2), tetrahydrobullvalene ( 3), hexahydrobullvalene ( 4), and homotropylidene ( 5) have been recorded. The first bands in these spectra are correlated with orbitals which are linear combinations of the Walsh- e-orbitals and of the olefinic π-orbitals. This assignment is based on a qualitative ZDO-molecular orbital model as well as on the results of extended Hückel calculations. As anticipated, a large interaction is found between the π- and the Walsh- e-orbitals in 1, 2, and 3, indicative of a resonance integral β ≈ −2 eV, i.e. of the same order as that between the two double bond π-orbitals in butadiene (β = − 2.4 eV). In 5 the interaction between π- and Walsh- e-orbitals is negligible.
- Publication
Helvetica Chimica Acta, 1970, Vol 53, Issue 7, p1645
- ISSN
0018-019X
- Publication type
Article
- DOI
10.1002/hlca.19700530712