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The semiempirical PM3 method has been used for a study of the optimized geometries of malonaldehyde and its chloro-derivatives, in order to obtain information on the proton transfer and proton tunneli...ng. The calculated bond lengths and bond angles are in fairly good agreement with the experimental and ab initio values. The proton transfer and proton tunneling are suggested to be promoted upon electronic excitation to the Si state. Substitution of a chlorine atom reduces these rates, which depend on the substituted positions.続きを見る
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Mendeley出力
