Financial support of this research was provided by the NIH (GM59945). Computing resources from the NCSA (CHE020059) and the NSF CRIF program (CHE0131132) are acknowledged. We thank Steve Dixon, Giorgio Lauri, and Prof. Kenneth Merz for assistance with the QM-QSAR program. We are grateful to Bill Nugent for supplying the unpublished data for P3.
A Priori Theoretical Prediction of Selectivity in Asymmetric Catalysis: Design of Chiral Catalysts by Using Quantum Molecular Interaction Fields†
Article first published online: 11 AUG 2006
Copyright © 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Angewandte Chemie International Edition
Volume 45, Issue 33, pages 5502–5505, August 18, 2006
How to Cite
Ianni, J. C., Annamalai, V., Phuan, P.-W., Panda, M. and Kozlowski, M. C. (2006), A Priori Theoretical Prediction of Selectivity in Asymmetric Catalysis: Design of Chiral Catalysts by Using Quantum Molecular Interaction Fields. Angew. Chem. Int. Ed., 45: 5502–5505. doi: 10.1002/anie.200600329
- Issue published online: 11 AUG 2006
- Article first published online: 11 AUG 2006
- Manuscript Received: 25 JAN 2006
- asymmetric addition;
- structure–activity relationships;
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 (=0.87).