Molecular design for high-spin molecules in view of vibronic couplings |
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Authors: | Naoya IwaharaTohru Sato Kazuyoshi Tanaka |
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Institution: | a Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan b Fukui Institute for Fundamental Chemistry, Kyoto University, Takano-Nishihiraki-cho 34-4, Sakyo-ku, Kyoto 606-8103, Japan |
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Abstract: | A high-spin ground state is possible if a molecule has degenerate or pseudo-degenerate frontier orbitals. Since strong vibronic couplings, or electron-vibration interactions give rise to reduce the degeneracy or pseudo degeneracy, a lower-spin state is the ground state in such a molecule. Therefore small vibronic couplings are desirable for designing molecules with a high-spin ground state. Vibronic coupling constants of derivatives of m-phenylene diamine are evaluated. The calculated results are analyzed based on vibronic coupling density which enables us to control the vibronic coupling constants. Based on the vibronic coupling density analysis, we succeed in recovering the high-spin ground state from the closed-shell singlet ground state of a methoxy derivative of m-phenylene diamine by introducing an appropriate substituent. |
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Keywords: | Vibronic coupling density High-spin organic molecule m-Phenylene diamine |
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