MINDO/3 calculations of kinetic isotope effects in heterolysis of neopentyl alcohol.

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概要

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• Geometrical optimization of the protonated neopentyl alcohol and the transition state of its heterolysis was carried out using the MINDO/3 SCF-MO method. A cyclic structure was predicted for the transition state. Agreement between the calculated and experimental values for the carbon-14 kinetic isotope effects was excellent.

• 公益社団法人 日本化学会の論文

著者

• Yamaguchi Kizashi

  Department Of Chemistry Faculty Of Engineering Science Osaka University

• Yamataka Hiroshi

  The Institute Of Scientific And Industrial Research Osaka University

• Yabushita Satoshi

  Department Of Chemistry And Material Engineering Faculty Of Engineering Shinshu University

• Ando Takashi

  The Institute of Scientific and Industrial Research, Osaka University

• Fueno Takayuki

  Department of Chemistry, Faculty of Engineering Science, Osaka University

• Yabushita Satoshi

  Department of Chemistry, Faculty of Engineering Science, Osaka University

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