Abstract
AbstractThe enantioselectivity in the reaction of [Cu(adam‐box)(CHCO2Me)] {adam‐box = 2,2′‐isopropylidenebis[(4R)‐(1‐adamantyl)‐2‐oxazoline]} with Ph2C=CH2 was analyzed computationally by ONIOM(B3LYP:UFF) calculations. The lack of transition states in the potential‐energy surface precludes the use of conventional approaches and requires the definition of reaction paths in an approximate Gibbs free‐energy surface. The procedure is time consuming and intrinsically less accurate than the usual approaches based on enthalpic energy surfaces, but it produces results in reasonable agreement with experiment, which furthermore allow identification of the key interactions responsible for chiral discrimination.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)
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