Ionization potentials of cycloalkenes
Abstract
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.