CNDO/2 calculations on phlorin trianion: a model for a bilatriene-type of bile pigment

Abstract

The ground-state energy levels and wavefunctions for phlorin trianion have been calculated using the CNDO/2 method. The calculations support the experimental observation that the phlorins are oxidised at lower potentials and reduced at higher potentials than the corresponding porphyrins. The frontier electron densities and superdelocalisabilities have been obtained from CNDO/2 wavefunctions and are compared with the corresponding PPP results as well as experimental data.