RAPID EMPIRICAL CALCULATION OF THE 1ST (N OR PI) IONIZATION-POTENTIAL OF ORGANIC-MOLECULES

The first ionization potential of an organic molecule containing electrons in nonbonding or pi-type molecular orbitals can rapidly be calculated using parameters describing physical and chemical effects. These parameters include effective polarizability, resonance stabilization of a cation, pi- and sigma-charges, and electronegativity and are directly calculated from the structure of the compound. Correlation analyses with the first ionization potentials were carried out on various data sets classified into five groups to cover a wide range of organic molecules. The equations thus obtained were integrated into a system that automatically calculates the ionization potential of an organic compound from a connection table as obtained by a graphic input program.