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| - A Theoretical Study of the Reaction of Lithium AluminumHydride with Formaldehyde and Cyclohexanone
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| - Geometries and energies of the reactants, complexes, and transition states for the reactions oflithium aluminum hydride with formaldehyde and cyclohexanone were obtained using ab initioand density functional (Becke3LYP/6-31G**) molecular orbital calculations. Two pathways forreaction with formaldehyde and four transition states corresponding to axial and equatorial attackat cyclohexanone were located. The transition state structures had reactant-like geometries.Predicted stereoselectivity of the reduction of cyclohexanone strongly favors axial approach ofhydrogen, in agreement with experimental data. Analysis of the transition state structures suggeststhat electronic effects are more important than torsional effects in controlling stereoselectivity.
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