ORGN 378 |
| Calculations of energies of transition state complexes are often hard to achieve with accuracy. Ab initio calculations require extensive computing resources, especially if sampling of the conformational space. MM calculations are also ill defined for many transition metal structures, and high energy or transient species. In order to predict and design effective chiral ligands for a rhodium catalyzed hydrogenation reaction via MM calculations, the force field must be parameterized to predict the energies of the high energy species resulting in enantio-differentiation. We present our progress towards a specialized force field developed to specifically handle the complexes studied in this reaction. Since physical data of these high energy species are lacking, the force field will be parameterized using QM data and refined to reproduce QM geometries and energies as well as experimental e.e. data.
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Bioorganic, Metal-Mediated Reactions, and Molecular Recognition
8:00 PM-10:00 PM, Tuesday, 30 August 2005 Washington DC Convention Center -- Hall A, Poster
Sci-Mix
Division of Organic Chemistry |
