Ab initio SCF MO calculations have been made on some cycloalkenes (propene to cyclohexene inclusive). The orbital energies parallel the trend in π and σ ionization potentials deduced from the photoelectron spectra. The energies obtained from empirical MO theories (extended Hückel, CNDO and MINDO) are, in contrast, in poor agreement with the photoelectron spectra.
D. C. Clary, A. A. Lewis, D. Morland, J. N. Murrell and E. Heilbronner, J. Chem. Soc., Faraday Trans. 2, 1974, 70, 1889 DOI: 10.1039/F29747001889
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