A Molecular Orbital Approach to the Reaction Mechanism of Methyl Radical with Ethylene

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  • SAKAI Shougo
    Department of Applied Chemistry, Faculty of Engineering, Kansai University
  • OIWA Masayosi
    Department of Applied Chemistry, Faculty of Engineering, Kansai University

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Other Title
  • エチレン分子へのメチルラジカルの付加反応機構に関する分子軌道法による一考察

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Description

A mechanism for the reaction of methyl radical with ethylene has been examined by the CNDO/2 molecular orbital (MO) method. Two limiting states, namely, a system in which the MO's of ethylene and a methyl radical are about to overlap and a propyl radical system which corresponds to the reaction product are considered. The two states differ in the direction of charge transfer between two molecules. This is the reaction appears to proceed in two stages. In the first state, the electron is transferred mainly from ethylene to the methyl radical; the interaction between the highest occupied (HO)MO of ethylene and the lowest unoccupied (LU)M0 of the methyl radical is important for acceleration of the reaction.<BR>In this state, the direction of approach of the methyl radical to ethylene is governed by the HOMO of ethylene. In the second state, namely in propyl radical state, the electron is transferred mainly from the methyl part to ethylene; the interaction between the LUMO of ethylene and the HOMO of methyl radical is important. In this state, the direction of transfer of the methyl radical is governed by the LUMO of ethylene.

Journal

  • NIPPON KAGAKU KAISHI

    NIPPON KAGAKU KAISHI 1976 (12), 1869-1873, 1976-12-10

    The Chemical Society of Japan

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