Effects of Mono– Versus Di–substitution of Conjugating Groups on the Electronic Structure of Porphyrins

Author(s)

David F. Bocian, Carnegie Mellon University
Mark Masthay, University of DaytonFollow
Robert R. Birge, Syracuse University

Document Type

Article

Publication Date

4-18-1986

Publication Source

Chemical Physics Letters

Abstract

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.

Inclusive pages

467-472

ISBN/ISSN

0009-2614

Comments

Permission documentation on file.

Copyright

Copyright © 1986, Elsevier

Publisher

Elsevier

Volume

125

Peer Reviewed

yes

Issue

5-6

eCommons Citation

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.
https://ecommons.udayton.edu/chm_fac_pub/78