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It has been found that our model can achieve the state-of-the-art results and has advantages over traditional molecular descriptors.Allylic alcohols, as common and readily available building blocks, could be converted into many widely used carbonyl compounds through isomerization reactions. However, these processes often involve expensive transition metal (TM) complexes as the catalyst. What is the bottleneck in the mechanism when no TM is used? In this study, density functional theory (DFT) was employed to explore the mechanistic patte
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