Energy Decomposition Analysis of Borazane at the Molecular Orbital Level : Origin of the Internal Rotation Barrier of H_3X-YH_3

概要

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The origin of the borazane complex, which is composed of NH_3 (C_<3V>) and BH_3 (C_<3V>), was studied from a quantum-chemical point of view. Calculations were carried out by the ab initio method. A double zeta basis set with polarization functions (4-31G^<**>) and a single zeta basis set (STO-3G) were used. In order to identify the origin of the complex, energy decomposition analyses were carried out at the molecular orbital level. Among the MO-MO interactions which contribute to charge transfer (CT) in the complex formation, the following are significant in the order indicated. [numerical formula] As for the repulsion energy, A_1-A_1 and valence-valence MO interactions were significant. HOMO-HOMO interaction was dominant in exchange repulsion. Moreover, valence-core MO interaction and E-E MO interaction could not be neglected. On the other hand, it appeared that the internal rotation barrier of the complex might originate from le-le MO interaction. Therefore the same analysis was applied to ethane, disilane, methylsilane, H_3B-CH_3^-and H_3N-CH_3^+. These quantitative analyses showed that the le-le MO interaction is the most important component in the internal rotation barrier of these compounds and complexes.
公益社団法人日本薬学会の論文
1979-07-25