A theoretical approach to the possible hydrogen migration in butadiene under electron impact.
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概要
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The hydrogen migration in butadiene under electron impact was studied by means of the calculated potential energy surfaces. The all-valence electron semi-empirical SCF-MO(MINDO/2-Unrestricted Hartree Fock) theory was employed. The possibility of the migration of hydrogen has been discussed. Moreover, the mechanisms (I–IV) including the hydrogen migration for the formation of the C<SUB>3</SUB>H<SUB>3</SUB> ion have been discussed. The hydrogen-migration models are presented based on the variations in the total and the partitioned energies. It is very probable that the hydrogen on C<SUB>1</SUB> in the M<SUP>\underset.+</SUP> ion migrates to the other carbon, C<SUB>4</SUB>, <I>via</I> Models 1 and 2 in Mechanism IV. It was predicted that the formation of the C<SUB>3</SUB>H<SUB>3</SUB> ion occurs by means of the fragmentation of the migrated M<SUP>\underset.+</SUP> ion, although the other mechanisms can not always be ignored. Finally, for the hydrogen-migration models, the theoretical predictions were found to be in good agreement with the available experimental results.
- 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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