Abstract
The quantum mechanics/molecular mechanics (QM/MM) ONIOM(B3LYP:UFF) approach is applied to the study of the asymmetric carbonylative intramolecular cycloaddition of a HCC–CH 2–N(Ts)–CH 2–CH CH 2 enyne (Ts = tosyl) catalyzed by [(BINAP)Co 2(CO) 6] (BINAP = (1,1′-binaphtalene)-2,2′,diylbis(diphenylphosphine)). The experimental results, showing formation of the R product when the S-BINAP ligand is used, are reproduced. Comparison of the structures of the computed transition states leading to the R and S products provides a qualitative explanation for the origin of selectivity based on steric repulsions between specific substituents.
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