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- W2017003282 abstract "The rearrangement of sulfur and nitrogen ylides was studied by ab initio methods. For nitrogen allylic ylides two mechanisms for the rearrangement were considered. One mechanism includes the dissociation of the two ionic parts of the ylide, the allyl anion and the cation with a heteroatom; these are intimate ion pairs and recombine into a product. The other reaction mechanism involves concerted bond breaking and formation of a new bond. The study was performed by evaluating the bond orders of the reactant and the transition structures and the activation barriers. The concerted mechanism was preserved. The same theoretical approach was applied to the study of sulfur allylic ylides. The selectivity of the reaction was studied by considering bond orders and activation barriers. It was concluded that sulfur ylides are more reactive than nitrogen ylides, and that the endo stereochemistry of the transition structure is preferred." @default.
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- W2017003282 title "Sigmatropic rearrangement of sulfur and nitrogen allylic ylides studied by ab initio methods" @default.
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