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Application of the Perimeter Model to the Assignment of the Electronic Absorption Spectra of Gold(III) Hexaphyrins with [4n+2] and [4n] π‐Electron Systems |
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| Authors: | Atsuya Muranaka Dr Osamu Matsushita Kengo Yoshida Shigeki Mori Dr Masaaki Suzuki Dr Taniyuki Furuyama Masanobu Uchiyama Prof?Dr Atsuhiro Osuka Prof?Dr Nagao Kobayashi Prof?Dr |
| Institution: | 1. Department of Chemistry, Graduate School of Science, Tohoku University, Aoba‐ku, Sendai 980‐8578 (Japan), Fax: (+81)?22‐795‐7719;2. Advanced Elements Chemistry Laboratory, The Institute of Physical and Chemical Research (RIKEN), Wako‐shi, Saitama 351‐0198 (Japan);3. Department of Chemistry, Graduate School of Science, Kyoto University, Sakyo‐ku, Kyoto 606‐8502 (Japan), Fax: (+81)?75‐753‐3970 |
| Abstract: | Expanded porphyrins : The electronic excited states of two forms of meso‐hexakis(pentafluorophenyl)‐substituted gold(III) hexaphyrin(1.1.1.1.1.1), such as that depicted, have been investigated by density functional calculations and magnetic circular dichroism spectroscopy to assign their low‐energy excited singlet states.  |
| Keywords: | ab initio calculations electronic structure magnetic properties porphyrinoids |