Rational Catalyst Design Using Computational Chemistry

<strong>Jawaharlal Nehru University, New Delhi</strong> <strong>Rational Catalyst Design Using Computational Chemistry</strong> <strong>Dr. Bhaskar Mondal</strong> Max Planck Institute for Chemical Energy Conversion, Mülheim an der Ruhr, Germany <strong>Date: June 20, 2016</strong> <strong>Abstract: </strong>Computational methods offer invaluable insights into molecular properties and chemical processes and thereby establish connection between experimental observations and molecular behaviors. Hence, results from computational calculations can be translated into in silico catalyst design. Promising design strategies have been demonstrated using two fundamental chemical processes, namely CO2 activation and C– H activation, known to be catalyzed by metalloenzymes and biomimetic synthetic transition-metal complexes. Synthetic viability of the computationally designed complexes, based on cobalt(III)-phosphine for CO2 hydrogenation and oxo-iron(IV) for C–H activation, has also been explored and their promising reactivity is discussed. The important message conveyed here is that the design from scratch might be impractical, however designing a more efficient catalyst analogue is a reality. The design strategies are planned to carry forward toward the design of bi-metallic CO2 activation catalyst, monometallic H2O oxidation catalyst and homogeneous N2 activation catalyst. References 1. Meyer, F.; Tolman, W. B. Inorg. Chem. 2015, 54, 5039–5039. 2. Mondal, B.; Neese, F.; Ye, S. Inorg. Chem. 2015, 54, 7192–7198. 3. Mondal, B.; Neese, F.; Ye, S. Inorg. Chem. 2016, acs.inorgchem.6b00471. 4. Mondal, B.; Song, J.; Neese, F.; Ye, S. Curr. Op. Chem. Biol. 2015, 25, 103–109. 5. Mondal, B.; Roy, L.; Neese, F.; Ye, S. Isr. J. Chem. 2016 (accepted) 6. Mondal, B.; Kupper, C.; Meyer, F.; Ye, S.; Meyer, F. (in preparation) 7. Houk, K. N.; Cheong, P. H.-Y. Nature 2008, 455, 309–313.