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James C. Ianni, Venkatachalam Annamalai, Puay-Wah Phuan, Manoranjan Panda and Marisa C. Kozlowski A Priori Theoretical Prediction of Selectivity in Asymmetric Catalysis: Design of Chiral Catalysts by Using Quantum Molecular Interaction Fields Angewandte Chemie International Edition 45

Article first published online: 11 AUG 2006 | DOI: 10.1002/anie.200600329

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Excellent forecast: The selectivities for a set of chiral catalysts were predicted by methods derived from quantum mechanical molecular interaction fields that were applied to ground-state structures rather than transition-state structures. The predictions for the asymmetric addition of Et2Zn to PhCHO are in remarkable agreement with the experimental results (equation image=0.87).

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