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KMID : 1059519860300020166
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Journal of the Korean Chemical Society
1986 Volume.30 No. 2 p.166 ~ p.171
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Theoretical Studies on the Hydrogen Atom Transfer Reaction (III)
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Lee Ik-Choon
Song Chang-Hyun
Park Byung-Seo
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Abstract
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Hydrogen atom transfer reactions, RNH2 + CH3 → RNH + CH4 where R=H and CH3, were studied by MINDO/3 MO method. It is expected that stable complex may exist between CH3 and NH3. Transition state characteristics and activation parameters including activation entropies have been determined. In cases of absolute and activation entropies, results are found to agree in general with ab initio and experimental values, wherever comparisions are possible.
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