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- W2898908032 abstract "As part of the development of the ketone reduction step for the drug substance manufacturing process of VX-222, the mechanism for stereoselective reduction of model compound 4-tert-butylcyclohexanone by LiAlH(OMe)3 with explicit THF mono- and bissolvation was studied computationally with three DFT functionals (B3LYP, B3LYP-D3 and M06-2X). The calculations provide a detailed and quantitative description of the stepwise mechanism for this polarized reaction: CH bond formation followed by AlO bond formation." @default.
- W2898908032 created "2018-11-09" @default.
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- W2898908032 date "2018-12-01" @default.
- W2898908032 modified "2023-10-14" @default.
- W2898908032 title "A computational study on the stereoselective reduction of cyclic ketones by LiAl(OR)3H in THF" @default.
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- W2898908032 doi "https://doi.org/10.1016/j.tet.2018.10.060" @default.
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