Some Semi-Empirical SCF MO Calculations on Norbornadiene, Norbornene, and Their 7-Cations

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概要

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• Using a semi-empirical SCF MO method for valence electron systems proposed previously by the present authors, the electronic structures of norbornadiene (NBD), norbornene (NBE), and their 7-cations are discussed, together with the configurational problem of the 7-cations. In NBE and NBD, the interaction between the π AO's in the double bond and the AO's of the other parts of the molecules is made clear by the charge densities and the bond orders. For the first electronic transition assigned to a π–σ<SUP>*</SUP> or σ–π<SUP>*</SUP> in NBD, the present calcuation gives a rather larger excitation energy than does the experiment. For 7-norbornenyl and 7-norbornadienyl cations, the presence of structures distorted from NBE and NBD respectively can theoretically be concluded. The delocalization of the positive charge and the bonding interaction between the bridged carbon atom and the double bond carbon atoms support the concept of the so-called non-classical carbonium ions.

• 公益社団法人 日本化学会の論文

著者

• Konishi Hideyuki

  Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University

関連論文

• Some Semi-Empirical SCF MO Calculations on Norbornadiene, Norbornene, and Their 7-Cations

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