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The reaction mechanism between(Me)3CO· radical and trans-3-hexene in benzene was studied for the first time at the B3LYP/6-311++G(d,p)//B3LYP/6-31G(d)+ZPVE level.Two distinct elementary channels were identified as:(1) abstraction-addition;(2) addition-addition-elimination.Analysis of the potential energy surface demonstrates that for the title reaction,channels(1) and(2) have the major and minor contribution,respectively.Our calculated results can well explain the recently observed product distribution by Coseri et al.(J.Org.Chem.2005,70,4629).However,we found that the addition-abstraction channel proposed by Coseri et al.is kinetically infeasible.
The reaction mechanism between (Me) 3CO · radical and trans-3-hexene in benzene was studied for the first time at the B3LYP / 6-311 ++ G (d, p) // B3LYP / 6-31G (d) + ZPVE level. Two distinct elementary channels were identified as: (1) abstraction-addition; (2) addition-addition-elimination. Analysis of the potential energy surface demonstrates that for the title reaction, channels (1) and (2) have the major and minor contribution, respectively.Our calculated results can well explain the recently observed product distribution by Coseri et al. (J. Org. Chem. 2005, 70, 4629) .owever, we found that the addition-abstraction channel proposed by Coseri et al.is kinetically infeasible.