Detection of unusual ΔHOMO < ΔLUMO relationship in tetrapyrrolic cis- and trans-doubly N-confused porphyrins |
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| Authors: | Atsuya Muranaka Shigetsugu Homma Hiromitsu Maeda Hiroyuki Furuta Nagao Kobayashi |
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| Institution: | aDepartment of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan;bDepartment of Chemistry and Biochemistry, Graduate School of Engineering, Kyushu University, Fukuoka 819-0395, Japan |
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| Abstract: | 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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