Structures and Proton Transfer of Malonaldehyde and Its Chloroderivatives
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概要
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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 tunneling. 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.
- 九州大学大学院総合理工学研究科,Interdisciplinary Graduate School of Engineering Sciences, Kyushu Universityの論文
- 1993-09-01
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