A plus-to-minus MCD sign in ascending energy has been detected for the Q bands of the copper(III) complexes of doubly N-confused porphyrin (cis- and trans-1). An unusual ΔHOMO < ΔLUMO relationship for tetrapyrrolic porphyrins was calculated using the HF, DFT, and semi-empirical methods. By applying the Michl's perimeter model, the observed MCD pattern was successfully explained by the computational results.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry