Natural bond orbital analysis of hyperconjugative stabilization effects in the transition states of cyclohexanone reduction with LiAlH₄

Abstract

Natural bond orbital (NBO) analysis of the transition states of cyclohexanone reduction with LiAlH₄ located at the B3LYP/6-31+G(d) level along the intrinsic reaction coordinate (IRC) strongly indicate that the antiperiplanar effect involving the incipient bond may not be important as a controlling factor of π-facial selection in carbonyl reduction.

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