TY - JOUR
T1 - Detection of unusual ΔHOMO < ΔLUMO relationship in tetrapyrrolic cis- and trans-doubly N-confused porphyrins
AU - Muranaka, Atsuya
AU - Homma, Shigetsugu
AU - Maeda, Hiromitsu
AU - Furuta, Hiroyuki
AU - Kobayashi, Nagao
N1 - Funding Information:
A.M. is indebted to the ERYS (Tohoku University) for a research grant. Part of the computational results was obtained using supercomputing resources at the Information Synergy Center, Tohoku University. This research was partially funded by Grant-in-Aid for Exploratory Research (#19655045).
PY - 2008/7/30
Y1 - 2008/7/30
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2008.06.037
DO - 10.1016/j.cplett.2008.06.037
M3 - Article
AN - SCOPUS:47249161057
SN - 0009-2614
VL - 460
SP - 495
EP - 498
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -