COMP 16 |
Chiral recognition by silver: A Q2MM study
| Elsa Kieken1, Olaf Wiest1, Paul Helquist1, and Per Ola Norrby2. (1) Department of Chemistry and Biochemistry, University of Notre Dame, Nieuwland Science Hall, Notre Dame, IN 46556, (2) Department of Chemistry, Technical University of Denmark, Building 201, Kemitorvet, DK-2800 Kgs. Lyngby, Denmark |
| Chiral diamine-silver I complexes have shown chiral recognition abilities toward chiral alkenes [1]. We are investigating chiral dinitrogen ligands (diamine, 1,10-phenanthroline)-silver I complexes and their binding to alkenes and alkynes using both quantum and molecular mechanics. Ab initio calculations were used to develop additional parameters for the MM3 force field for the accurate description of the geometry and relative energies of the transition metal containing complexes (Q2MM method [2]). The application of this force field to the prediction of the best ligand for a high enantiomeric excess in the resolution of racemic alkenes or alkynes will be discussed. [1] Organometallics 2004, 23, 15-17 [2] J. Mol. Struc. (Theochem) 2000, 506, 9-16 
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