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- W2007105206 abstract "The mechanistic origins of E/Z-product selectivity differences for the synthetically important thermal ortho-aryl-Claisen [3,3]-sigmatropic rearrangement is resolved through a computational study. The formation of E- and Z-products has previously been proposed to occur as a result of reaction via different chair-like transition states or through chair- and boat-like transition states. Using DFT B3LYP/6-31G* calculations on a previously reported experimental system, it has been determined that differences in E/Z-product selectivities primarily arise by progression through different chair-like transition states." @default.
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- W2007105206 date "2011-11-01" @default.
- W2007105206 modified "2023-09-27" @default.
- W2007105206 title "Resolving the mechanistic origins of E/Z-selectivity differences for the ortho-aryl-Claisen [3,3]-sigmatropic rearrangement through DFT calculations" @default.
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- W2007105206 doi "https://doi.org/10.1016/j.comptc.2011.07.018" @default.
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