The electronic structure of chromones, studied by low-energy photoelectron spectroscopy and ab initio molecular orbital calculations

Abstract

The electronic structures of eleven molecules related to chromone have been studied by recording their He^I photoelectron spectra and interpreting these data with the aid of ab initio molecular orbital calculations. An assignment of the spectra is presented which is consistent with the changes in the measured ionization energies of this series of molecules, particularly those due to substituent effects.