Interaction between Electron Donor and Acceptor: MINDO/2 Calculations on the Ammonia–I<SUB>2</SUB>, Benzene-I<SUB>2</SUB> and Benzene–TCNE Systems
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概要
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The MINDO/2 method was applied to typical molecular complexes such as ammonia–I<SUB>2</SUB>, benzene–I<SUB>2</SUB>, and benzene–TCNE, these bimolecular systems being treated as single molecules. The intermolecular interaction energy was calculated as a function of intermolecular distance. Stable complex formation with a reasonable stabilization energy was predicted in the ammonia–I<SUB>2</SUB> system. It was predicted in the benzene–I<SUB>2</SUB> system for the axial model, but not for the resting model. However, the stabilization energy for the former was found to be too large. No stable conformation was found in the case of the benzene–TCNE system.
- 公益社団法人 日本化学会の論文
著者
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Kuroda Haruo
Department Of Chemistry Faculty Of Science The University Of Tokyo
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Ohta Toshiaki
Department Of Chemistry Faculty Of Science University Of Tokyo
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Fujikawa Takashi
Department of Chemistry, Faculty of Science, The University of Tokyo
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Kuroda Haruo
Department of Chemistry and Research Center for Spectrochemistry, Faculty of Science, The University of Tokyo
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