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
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Yamaguchi Kizashi
Department Of Chemistry Faculty Of Engineering Science Osaka University
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Yamataka Hiroshi
The Institute Of Scientific And Industrial Research Osaka University
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Yabushita Satoshi
Department Of Chemistry And Material Engineering Faculty Of Engineering Shinshu University
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Ando Takashi
The Institute of Scientific and Industrial Research, Osaka University
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Fueno Takayuki
Department of Chemistry, Faculty of Engineering Science, Osaka University
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Yabushita Satoshi
Department of Chemistry, Faculty of Engineering Science, Osaka University
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