Density Functional Theory Study of Electroreductive Hydrocoupling of α,β-Unsaturated Carbonyl Compounds
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https://figshare.com/articles/dataset/Density_Functional_Theory_Study_of_Electroreductive_Hydrocoupling_of_Unsaturated_Carbonyl_Compounds/3046036
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资源简介：
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
