Interaction between Electron Donor and Acceptor: MINDO/2 Calculations on the Ammonia–I2, Benzene-I2 and Benzene–TCNE Systems
- 1 September 1974
- journal article
- research article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 47 (9) , 2115-2120
- https://doi.org/10.1246/bcsj.47.2115
Abstract
The MINDO/2 method was applied to typical molecular complexes such as ammonia–I2, benzene–I2, 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–I2 system. It was predicted in the benzene–I2 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.Keywords
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