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, pK_a values and ultraviolet and visible spectra of several of the molecules.