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Effects of mono- versus di-substitution of conjugating groups on the electronic structure of porphyrins

✍ Scribed by David F. Bocian; Mark B. Masthay; Robert R. Birge

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 565 KB
Volume: 125
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)87081-6

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✦ Synopsis

Mono-and adJacent-pyrrole disubstituted porphin dianions (substituents either formyl or vinyl groups) are examined with a semi-empirical SCF MO formalism (CNDO T SCF PSDCI) which includes extensive single and double CL 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 onentation of the transition-dipole moments are strongly dependent on the substituent groups.

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