An MO-theoretical calculation of solvent effect upon the NH3 + HF = NH4F reaction |
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| Authors: | Shinichi Yamabe Shigeki Kato Hiroshi Fujimoto Kenichi Fukui |
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| Institution: | (1) Faculty of Engineering, Kyoto University, Sakyo-ku, Kyoto, Japan |
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| Abstract: | An ab initia molecular orbital calculation was done as to a reacting system, NH3+HF=NH4F, with the inclusion of the solvent effect as the origin of dipolar field. The reactants were assumed to stay in dimers, (NH3)2 and (HF)2, in advance to the reaction, and the respective partners of two reactants were regarded as point dipoles. The system was stabilized to some extent by two dipoles adopted. A study of configuration analysis on this system was made with and without the dipoles. Their effect was found to be favorable for proceeding of the reaction. |
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| Keywords: | Reactivity Solvent effect |
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