Homogeneous catalysis promoted by organometallic compounds is an important area for the synthesis of new molecules, new drugs and materials. The control of regio- and stereoselectivity present in these reactions is today a frontier area of chemistry. Modern methods of electronic structure calculation and computer simulation has been used in our group to study the reaction mechanism of important homogeneous catalytic processes such as hydroformylation, polymerization and hydrogenation of olefins, promoted by complexes of Rh, Pt-Sn, Ru, Zr, etc. The main ideas are (i) To understand how the ligands in the coordination sphere of the metal can induce selectivity of the reaction for a given product, (ii) to understand the stereo-electronic effects governing the selectivity of these processes, (iii) to investigate the nature of the Metal-Ligand interactions and (iv) to understand the environment effects on the reaction mechanism and product distribution.
Representative publications:
da Silva, J. C. S.; Dias, R. P.; de Almeida, W. B.; Rocha, W. R. DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl 3 )(PH 3 ) 2 model catalyst. J. Comput. Chem. 2010, 31 (10), 1986-2000. 
Dias, R. P.; Rocha, W. R. DFT Study of the Homogeneous Hydroformylation of Propene Promoted by a Heterobimetallic Pt–Sn Catalyst. Organometallics 2011, 30 (16), 4257–4268.
Dias, R. P.; Prates, M. S. L.; De Almeida, W. B.; Rocha, W. R. DFT study of the ligand effects on the regioselectivity of the insertion reaction of olefins in the complexes [HRh(CO)2(PR3)(L)] (R = H, F, Et, Ph, OEt, OPh, and L = propene, styrene). Int. J. Quantum Chem. 2011, 111 (7–8), 1280–1292.
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