Excited states of naphthols. Part 2.—Molecular orbital calculations on substituted naphthols

Abstract

Excited singlet state dipole moments are reported for various substituted naphthols and the two unsubstituted naphthols. These results with previously reported pK_a values, are compared with the prediction of CNDO/2-type calculations and it is concluded that the latter give good agreement for the ground state and reasonable agreement for the excited state. A model is developed in order to quantitatively compare calculated charge densities with experimental pK_as.