Pseudo Jahn–Teller effects of triphenylene dianion |
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| Authors: | M. Hatanaka |
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| Affiliation: | aDepartment of Green Sustainable Chemistry, School of Engineering, Tokyo Denki University, 2-2 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8457, Japan |
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| Abstract: | Pseudo Jahn–Teller effects of triphenylene dianion were discussed by molecular orbital method. While the triplet ground state preferred a D3h geometry, singlet states were subject to symmetry lowering to have C2v geometries. The resultant geometries were rationalized to amplitude patterns of the degenerate frontier orbitals. |
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| Keywords: | Triphenylene Dianion Pseudo Jahn– Teller effects Spin states Orbital phase |
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