ORGN 765 |
| Our interest in biomass-derived polyols hydrogenolysis on supported metallic catalysts led toward the present investigation. The nature of heterogeneous processes as well as the presence of water as solvent encumber the evaluation of experimental results and render the experimental detailed difficult to obtain. Following experimental data from our lab, in this study DFT is used as a supporting computational tool to model the interaction of small Pd and Ru metal clusters with cis- and trans-1,2-cyclohexanediols and the suggested ene-ol and ene-one intermediates proposed for their hydrogenation pathway. Geometry and stabilization energy of organic compounds-metal complexes depend not only on the stereochemistry of the vicinal diol and the chemical nature of the proposed intermediates but also on the size and the spin-state of the metal cluster. |
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Physical Organic Chemistry: Calculations, Mechanisms, Photochemistry, and High Energy Species
8:00 AM-12:00 PM, Thursday, March 29, 2007 McCormick Place Lakeside -- Room E451A/B, Level 4, Oral
Division of Organic Chemistry |