Electronic structures of azulene-fused porphyrins as seen by magnetic circular dichroism and TD-DFT calculations |
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Authors: | Nakai Katsunori Kurotobi Kei Osuka Atsuhiro Uchiyama Masanobu Kobayashi Nagao |
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Affiliation: | Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan. |
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Abstract: | A combination of magnetic circular dichroism (MCD), electronic absorption spectroscopy and time-dependent density functional theory (TD-DFT) calculations has been used to investigate the electronic structure of azulene-fused pi-expanded porphyrins based primarily on the spectral properties of absorption bands in the near infrared region. From MCD experiments, it was suggested that in the case of a mono-azulene-fused porphyrin DeltaHOMO approximately equal DeltaLUMO (where DeltaHOMO is the magnitude of the energy gap between the HOMO and HOMO-1 and DeltaLUMO is the magnitude of the energy gap between the LUMO and LUMO+1), while in the case of an oppositely-di-azulene-fused porphyrin, DeltaHOMO
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Keywords: | Porphyrin Azulene Magnetic circular dichroism TD-DFT |
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