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- W2372581468 abstract "The theoretical calculation on the mechanisms for C_ 3H_ 5+O_ 2 reaction was carried out based on the quantum chemical calculating methods.The calculation was undertaken at B3LYP level with the 6-311G(d,p)basis set and the geometries and transition states were ascertained.The most favorable reaction pathway leading to the major CHO+CH_ 3CHO products is as follows:R(CH_3CH ·CH+O_ 2)m1(trans-CH_ 3CHCHOO)m2(form COO three-membered ring)m3(C—C bond ruptures,at the same time,forms CH_ 3CH—O—CHO)P2(C—O bond ruptures and form CH_ 3CHO+CHO).This system was also compared with some others such as the system of C_ 2H_ 3." @default.
- W2372581468 created "2016-06-24" @default.
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- W2372581468 date "2006-01-01" @default.
- W2372581468 modified "2023-09-25" @default.
- W2372581468 title "Theoretical Calculation of Reaction Mechanisms for ~·C_ 3H_ 5+O_ 2" @default.
- W2372581468 hasPublicationYear "2006" @default.
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