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Photoelectron‐Spectroscopic Evidence for the Orbital Sequence in Fulvene and 3, 4‐Dimethylene‐cyclobutene
Author(s) -
Heilbronner E.,
Gleiter R.,
Hopf H.,
Hornung V.,
De Meijere A.
Publication year - 1971
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19710540303
Subject(s) - fulvene , chemistry , cyclobutene , atomic orbital , benzene , molecular orbital , photoemission spectroscopy , spectral line , computational chemistry , crystallography , stereochemistry , organic chemistry , molecule , physics , ring (chemistry) , quantum mechanics , astronomy , electron
The photoelectron spectra of fulvene (II) and of 3,4‐dimethylene‐cyclobutene (III) have been recorded. The PE. bands are correlated, in order of increasing ionisation potentials, with the following orbitals: II: 1 a 2 (π), 2 b 1 (π), 7 b 2 (π), 1 b 1 (π); III: 2 b 1 (ω), 1 a 2 (π), 10 a 1 (ω), 8 b 2 (ω), 1 b 1 (π). This assignment is based on a semi‐quantitative perturbation MO‐model and on the SCF‐LCAO‐MO calculations reported by Praud , Millie & Berthier [5] for benzene, II and III.