Effect of substituents on the first ionization potentials of aromatic and heteroaromatic compounds. The {ie2532-1} resonance parameters of Si-, Ge-, Sn-, and Pb-containing fragmentsresonance parameters of Si-, Ge-, Sn-, and Pb-containing fragments

Abstract

The first vertical ionization potentials (IP) of monosubstituted benzenes, hexafluorobenzenes, naphthalenes, anthracenes, furans, thiophenes, and selenophenes and the secondIP of monosubstituted tellurophenes are related to the inductive, resonance, and polarization parameters of substituents by dependences of the type {ie2532-2}. The contribution of polarizability effect, {ie2532-3}, to theIP value is determined by the degree of delocalization of the positive charge in radical cations formed upon photoionization of the compounds studied. The {ie2532-4} resonance parameters of nineteen Si-, Ge-, Sn-, and Pb-containing substitutents in naphthalene, furan, and thiophene series were calculated.