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- W2082991865 abstract "The ab initio molecular orbital computations of the enantioselective reduction of 3,3-dimethyl butanone-2 with borane catalyzed by chiral oxazaborolidine are performed by means of the Hartree–Fock method at the 6-31G ∗ basis sets and the structures and properties of the oxazaborolidine–alkoxyborane adducts are studied. The oxazaborolidine–alkoxyborane adducts are generated from the oxazaborolidne–borane-3,3-dimethyl butanone-2 adducts, via the hydride transfer from the BH 3 moiety to the carbonyl carbon of 3,3-dimethyl butanone-2. The formation reactions are exothermic. The oxazaborolidine–alkoxyborane adducts have four stable structures. Each obtains a B–O–B–N 4-membered ring. In the B–O–B–N 4-membered ring, there is the bond stability order: B BH2 - O co >N(3)–B BH2 >B(2)–N(3)>O CO - B(2). The dissociation of the oxazaborolidine–alkoxyborane adducts is also studied. During the dissociation of the oxazaborolidine–alkoxyborane adducts, there are also four stable intermediary states and the oxazaborolidine rings for two of the four stable intermediary states are broken down." @default.
- W2082991865 created "2016-06-24" @default.
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- W2082991865 date "2001-07-01" @default.
- W2082991865 modified "2023-09-24" @default.
- W2082991865 title "Enantioselective reduction of 3,3-dimethyl butanone-2 with borane catalyzed by oxazaborolidine. Part 2. Quantum chemical computations on catalyst-alkoxyborane adducts" @default.
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- W2082991865 doi "https://doi.org/10.1016/s0166-1280(00)00734-x" @default.
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