Free Energy of Catalytic Reactions by Density Functional Theory

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Presentation transcript:

Free Energy of Catalytic Reactions by Density Functional Theory Interactions of transition metals with organic ligands are very important in a number of catalytic contexts. For rational catalyst design, density functional theory (DFT) is widely used to understand metal-ligand binding, but commonly used functionals often have errors of 5 kcal/mol or more. Methods developed at Minnesota have been applied for the oxidative addition reaction of a Ir•pentene complex with ammonia. Our calculations employing the M06-L density functional and the SMD solvation model reproduce the experimental free energy of reaction well. DGexp = -1.3 kcal/mol Hydrogen atoms on carbon atoms are omitted for clarity Free energy of reaction and its components (kcal/mol) M06-L M05 M06 PBE wB97X B3LYP DE (gas) 7.0 8.1 10.6 -1.5 -0.1 -6.1 DG (gas) 0.4 1.7 4.3 -7.5 -6.9 -11.9 DG (liq) -1.4 3.0 -8.1 -8.7 -12.9 |error| 0.1 6.8 7.4 11.6 B. B. Averkiev and D. G. Truhlar (Univ. of Minnesota), Catalysis Science and Technology 1, 1526 (2011)