CNDO/2 Calculations on the Configurations of the Ion-molecule Complexes. The NH<SUB>4</SUB><SUP>+</SUP>–CH<SUB>4</SUB>, H<SUB>3</SUB>O<SUP>+</SUP>–CH<SUB>4</SUB> and NH<SUB>4</SUB><SUP>+</SUP>–H<SUB>2</SUB> Systems
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概要
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The optimized configurations of several ion-non polar molecule complexes (NH<SUB>4</SUB><SUP>+</SUP>–CH<SUB>4</SUB>, H<SUB>3</SUB>O<SUP>+</SUP>–CH<SUB>4</SUB> and NH<SUB>4</SUB><SUP>+</SUP>–H<SUB>2</SUB>) have been discussed by the use of the CNDO/2 method. The results for NH<SUB>4</SUB><SUP>+</SUP>–CH<SUB>4</SUB> and H<SUB>3</SUB>O<SUP>+</SUP>–CH<SUB>4</SUB> turn out to be quite different from those previously proposed by the calculations based on the classical electrostatic model. It may be demonstrated that these systems are stabilized by a kind of hydrogen bond where the charge transfer effect from a neutral molecule to a cation plays an important role, according to the configuration analysis.
- 公益社団法人 日本化学会の論文
著者
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Fukui Kenichi
Department Of Chemistry Graduate School Of Science The University Of Tokyo
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Tanaka Kazuyoshi
Department Of Biofunctional Informatics Graduate School Of Health Care Sciences Tokyo Medical And De
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Kato Hiroshi
College of General Education, Nagoya University
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Yamabe Tokio
Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University
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