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Article
Combined MCD/DFT/TDDFT Study of the Electronic Structure of Axially Pyridine Coordinated Metallocorroles
Inorganic Chemistry
  • Hannah M. Rhoda
  • Laura A. Crandall, University of Akron Main Campus
  • G. Richard Geier
  • Christopher J. Ziegler, University of Akron Main Campus
  • Victor N. Nemykin
Document Type
Article
Publication Date
5-7-2015
Disciplines
Abstract
A series of metallocorroles were investigated by UV−vis and MCD spectroscopies to investigate similarities and differences in the electronic structure and spectroscopy of the closed- and open-shell metallocorroles. Similar to the free-base H3tpfc, inspection of the MCD Faraday B-terms for all of the macrocycles presented here revealed that a ΔHOMO < ΔLUMO condition is present for each complex, which results in an unusual sign-reversed sequence for π−π* transitions in their MCD spectra.
Citation Information
Hannah M. Rhoda, Laura A. Crandall, G. Richard Geier, Christopher J. Ziegler, et al.. "Combined MCD/DFT/TDDFT Study of the Electronic Structure of Axially Pyridine Coordinated Metallocorroles" Inorganic Chemistry Vol. 54 Iss. 10 (2015) p. 4652 - 4662
Available at: http://works.bepress.com/christopher_ziegler/4/