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• W4379745364 abstract "The radical cyclization reaction in the aqueous environment by Yorimitsu et al. is revisited using the RISM-SCF-cSED method, a hybrid of quantum chemistry and statistical mechanics theory for molecular liquids. The difference between the barrier height of the forward reaction from the intermediate E-rot, the cyclization step, and that of the backward reaction is crucial to the reaction yield. Considering the effect of hydrogen bonding through the RISM theory, we found that the barrier height for the forward reaction is lower, especially in water. In other words, considering microscopic solvation effects clearly shows the difference between water and DMSO solvents, explaining the remarkable acceleration of the reaction in the aqueous environment." @default.
• W4379745364 created "2023-06-08" @default.
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• W4379745364 date "2023-09-01" @default.
• W4379745364 modified "2023-10-15" @default.
• W4379745364 title "Unique solvent effect of water in radical cyclization reaction" @default.
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• W4379745364 doi "https://doi.org/10.1016/j.cplett.2023.140641" @default.
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