Combined MCD/DFT/TDDFT Study of the Electronic Structure of Axially Pyridine Coordinated MetallocorrolesInorganic Chemistry
AbstractA 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 InformationHannah 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/