Claisen rearrangements: insight into solvent effects and "on water" reactivity from QM/MM simulations.


An "on water" environment, defined by the absence of water solubility of the reactants, has been reported to provide increased rate accelerations, yields, and specificity for several types of organic reaction classes compared to organic solvents. The aromatic Claisen rearrangements of allyl p-R-phenyl ethers (R = CH(3), Br, and OCH(3)) and allyl naphthyl… (More)
DOI: 10.1021/ja908680c


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