Theoretical Molecular Design of Phenanthrenes for Singlet Fission by Diazadibora-Substitution
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- Takanori Nagami
- Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
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- Hajime Miyamoto
- Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
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- Wataru Yoshida
- Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
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- Kenji Okada
- Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
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- Takayoshi Tonami
- Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
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- Masayoshi Nakano
- Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
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説明
Based on the valence configuration interaction (VCI) model and quantum chemical calculations, we theoretically investigate the potential of diazadibora-substituted phenanthrenes [(BN)
収録刊行物
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- The Journal of Physical Chemistry A
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The Journal of Physical Chemistry A 124 (34), 6778-6789, 2020-07-29
American Chemical Society (ACS)