Chemistry Faculty Research

Title

Combined MCD/DFT/TDDFT Study of the Electronic Structure of Axially Pyridine Coordinated Metallocorroles

Document Type

Article

Publication Date

Spring 5-7-2015

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.

Publication Title

Inorganic Chemistry

Volume

54

Issue

10

First Page

4652

Last Page

4662