Density Functional Theory Study of Electroreductive Hydrocoupling of α,β-Unsaturated Carbonyl Compounds
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The electroreductive hydrocoupling of methyl cinnamate, methyl crotonate, cumarin, and benzalacetone was studied by DFT (B3LYP/6-311++G**) calculations. The computational outcomes for the transition states in the hydrocoupling of anion radicals generated by a one-electron transfer to the α,β-unsaturated carbonyl compounds well agree with the diastereoselectivities in the experimental results previously reported.
创建时间：
2006-11-24
