The development of efficient catalysts for the activation of the C-H bonds of alkanes CH, such as the conversion of methane to methanol, under mild reaction conditions has become an object of much interest in recent years. Likewise, many biochemical processes essential for life maintenance involve hydrolysis of the PO bond of phosphate esters. Alkanes and phosphate esters have in common the fact that they are inert. For example, the half-life of phosphate diesters is estimated as 3 x 107 years. However, some enzymes can cleave the C-H bonds of alkanes and the P-O bonds of phosphate esters under mild conditions of temperature and pressure. Thus, these enzymes serve as a model provided by nature to understand the complex interactions involved in these systems as well as the mechanism of these reactions in order to synthesize complexes that can mimic the behavior of these enzymes. Modern techniques of electronic structure calculation together with modern techniques of computer simulation has been used in our study group to the study of C-H bonds activation of alkanes and cleavage of the P-O bond of phosphate esters in the gas phase, in solution, and enzymatic environment using organometallic complexes and biomimetic compounds.
Representative publications:
D. E. C. Ferreira, W. B. De Almeida, A. Neves, and W. R. Rocha, Theoretical investigation of the reaction mechanism for the phosphate diester hydrolysis using an asymmetric dinuclear metal complex as a biomimetic model of the purple acid phosphatase enzyme. Physical Chemistry Chemical Physics, 10, 7039 (2008). 
J. C. S. Da Silva, W. R. Rocha, C-H bond activation of methane in aqueous solution: A hybrid quantum mechanical/effective fragment potential study. Journal of Computational Chemistry, 32, 3383 (2011).
R. E. H. M. B. Osório, R. A. Peralta, A. J. Bortoluzzi, V. R. de Almeida, B. Szpoganicz, F. L. Fischer, H. Terenzi, A. S. Mangrich, K. M. Mantovani, D. E. C. Ferreira, W. R. Rocha, W. Haase, Z. Tomkowicz, A. dos Anjos, A. Neves, Synthesis, Magnetostructural Correlation, and Catalytic Promiscuity of Unsymmetric Dinuclear Copper(II) Complexes: Models for Catechol Oxidases and Hydrolases. Inorganic Chemistry, 51, 1569 (2012).
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