Article
Effects of Mono– Versus Di–substitution of Conjugating Groups on the Electronic Structure of Porphyrins
Chemical Physics Letters
Document Type
Article
Publication Date
4-18-1986
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
Copyright
Copyright © 1986, Elsevier
Publisher
Elsevier
Peer Reviewed
Yes
Disciplines
Citation Information
David F. Bocian, Mark Masthay and Robert R. Birge. "Effects of Mono– Versus Di–substitution of Conjugating Groups on the Electronic Structure of Porphyrins" Chemical Physics Letters Vol. 125 Iss. 5-6 (1986) Available at: http://works.bepress.com/mark_masthay/5/
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