A theoretical treatment of the difference in the fragmentation of urea and acetamide.
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概要
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The difference in the hydrogen migration in urea and acetamide under electron impact has been discussed from the standpoint of the all-valence electron semi-empirical SCF-MO theory (CNDO/2). The features of the molecular ion in the ground state and the hydrogen-migration models for both compounds were estimated based on the variations in the total and the partitioned energies. The variation in the total energy with the hydrogen migration in urea was smaller than that in acetamide. Moreover, the bonding interaction between carbon and nitrogen becomes weak; the cleavage of the migrated molecular ion to NH<SUB>3</SUB> was predicted. On the other hand, the weak bonding interaction between carbon and carbon in acetamide does not change through the migration of hydrogen. It is predicted that the α-cleavage in the C–C bond will occur in preference to the migration of hydrogen. Finally, in acetamide, it was found that the possibility of the migration of hydrogen is lower than that in urea, judging from the variations in the total and the partitioned energies.
- 公益社団法人 日本化学会の論文
著者
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Takagi Tsutomu
Departmen Of Cardiology Kobe General Hospital
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Oiwa Masayoshi
Department of Applied Chemistry, Faculty of Engineering, Kansai University
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