Spectroscopic and DFT studies of nonclassical and classical radical cations of 7-benzhydrylidenenorbornene analogues: contrasting molecular geometry and electronic structures originating from the different patterns of electronic coupling |
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Authors: | Hiroshi Ikeda Hayato Namai |
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Institution: | a Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan b Department of Applied Physics and Chemistry, The University of Electro-Communications, Chofu, Tokyo 182-8585, Japan |
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Abstract: | Nanosecond time-resolved UV/vis absorption spectroscopy on laser flash photolysis and calculations based on (time-dependent) density functional theory for radical cations of 7-benzhydrylidenebenzonorbornene (3) and 7-benzhydrylidene-2,3-dimethylenenorbornane (4) indicated their contrasting molecular geometry and electronic structures, suggesting the nonclassical and classical nature of 3•+ and 4•+, respectively, which originated from the different patterns of electronic coupling between the C-7-C-8 and C-2-C-3 subunits. |
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Keywords: | Photochemistry Nonclassical radical cation DFT calculation Absorption spectra Electronic coupling Molecular geometry |
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