Combined MCD/DFT/TDDFT Study of the Electronic Structure of Axially Pyridine Coordinated Metallocorroles
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.
Rhoda, Hannah M.; Crandall, Laura A.; Geier, G. Richard; Ziegler, Christopher J.; and Nemykin, Victor N., "Combined MCD/DFT/TDDFT Study of the Electronic Structure of Axially Pyridine Coordinated Metallocorroles" (2015). Chemistry Faculty Research. 29.