Effects of Mono– Versus Di–substitution of Conjugating Groups on the Electronic Structure of Porphyrins
Chemical Physics Letters
Mono- and adjacent-pyrrole disubstituted porphin dianions (substituents either formyl or vinyl groups) are examined with a semi-empirical SCF MO formalism (CNDO π SCF PSDCI) which includes extensive single and double CI. Calculations predict that the presence of the second conjugating group on an adjacent pyrrole ring enhances the asymmetry introduced by the first group and that the magnitude and orientation of the transition-dipole moments are strongly dependent on the substituent groups.
Copyright © 1986, Elsevier
Bocian, David F.; Masthay, Mark; and Birge, Robert R., "Effects of Mono– Versus Di–substitution of Conjugating Groups on the Electronic Structure of Porphyrins" (1986). Chemistry Faculty Publications. 78.