Molecular orbital calculations for a series of Tri- and Tetra-N-heterocyclic aromatic amines and their protonated analogues

Abstract

Molecular orbital calculations have been carried out by means of the Huckel approximation for a series of amino-benz[a]-, -benz[b]- and- benz[c]-acridine molecules and ions, and for the aminoacridine ions. The results are discussed with reference to the antisymmetric stretching frequencies, pKa values and ultraviolet and visible spectra of several of the molecules.