Molecular Orbital Studies on the CH_3CN-BH_3,HCN-BH_3,CH_3NC-BH_3 and HNC-BH_3 Complexes
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概要
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Molecular orbital studies on the binding forces of CH_3CN-BH_3,HCN-BH_3,CH_3NC-BH_3 and HNC-BH_3 complexes were carried out in comparison with other borane compounds. For the CH_3CN-BH_3 and HCN-BH_3 complexes, the electrostatic energy contributes dominantly, while the charge transfer energy and polarization energy are also significant. For the CH_3NC-BH_3 and HNC-BH_3 complexes, on the other hand, the polarization energy, the charge transfer energy and the electrostatic energy contribute comparably. The bonding of BH_3 with nitriles and isonitriles is end-on rather than side-on, since electrostatic interaction is most favored when the electron-deficient B of BH_3 with nitriles and isonitriles is end-on rather than side-on, since electrostatic interaction is most favored when the electron-deficient B of BH_3 approaches the N (or C) end of RCN (or RNC) along an extension of the CN (or NC) axis.
- 社団法人日本薬学会の論文
- 1980-08-25
著者
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梅山 秀明
School of Pharmaceutical Sciences, Kitasato University
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梅山 秀明
School Of Pharmaceutical Sciences Kitasato University
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野本 智子
School Of Pharmaceutical Sciences Kitasato University
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