Field and charge-transfer theory for the quantitative correlation of substituent effects in aromatic molecules. Part II. Photoelectron spectra of substituted benzenes

Abstract

FCT theory is shown to provide a better basis than Swain–Lupton theory for the extraction of information on substituent electronic effects from photoelectron spectra. With the aid of an FCT-based analysis, photoelectron spectroscopy yields information on –CT and F_CP effects which cannot be obtained by other methods. It is concluded that the vertical ionization potential of the most tightly bound π-electron in benzene is 12·24 eV.