Semi-empirical Localized MO Calculations of Saturated Carbocyclic and Heterocyclic Compounds
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概要
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Localized MO calculations have been carried out by the "energy localization" method of Edmiston and Ruedenberg, based upon the INDO MO's, for 3-, 4-, and 5-membered cycloalkanes and their heterocycles containing one oxygen or nitrogen atom. Furthermore, LMO calculations were performed for the protonated three-membered heterocyclic compounds. The s-nature of the LMO's is discussed and correlated with the bond angle, the bond moment, the bond energy, and the bond polarity. Some LMO density maps are shown.
- 公益社団法人 日本化学会の論文
著者
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Hirao Kimihiko
Department Of Applied Chemistry Faculty Of Engineering The University Of Tokyo
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Fukui Kenichi
Department Of Chemistry Graduate School Of Science The University Of Tokyo
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Kato Hiroshi
College of General Education, Nagoya University
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Frenking Gernot
Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University
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Hirao Kimihiko
Department of Hydrocarbon Chemistry, Kyoto University
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