Synergy between Experiment and Theory: Examples from Magnetic Materials and Metal Mediated Catalytic Reactions
G. Rajaraman
Department of Chemistry, Indian Institute of Technology Bombay, Bombay, Inde.
Vendredi 10 Juin 2016, 11h00
bibliothèque LCT, tour 12 - 13, 4ème étage
Experiments and theory are two sides of a coin, they often offer complementary information to understand better the system of interest, be it materials science or catalysis. We focus our attention on the theoretical side and work very closely with the experimental chemists to tap the synergetic aspects between theory and experiments. The research effort in our group diverges essentially into two components (i) studies on Molecular Nano Magnets (MNMs)1 which have high-relevance to magnetic materials and (ii) modeling the mechanism of metal mediated catalytic reactions. In this presentation, I will illustrate with some examples the synergy between experiments and theory that we have witnessed on both the areas.2-4
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1. R. Sessoli, D. Gatteschi, A. Caneschi, M. A. Novak Nature 365, 141 (1993).
2. K. Singh, N. K. Tibrewal, G. Rajaraman Dalton Trans. 40, 10897 (2011); S. K. Singh, G. Rajaraman Dalton Trans. 42, 3623 (2013); T. Rajeshkumar, S. K. Singh, G. Rajaraman Polyhedron 10.1016/j.poly.2012.06.017 (2012); S. K. Singh, K. S. Pedersen, M. Sigrist, C. Aa. Thuesen, M. Schau-Magnussen, S. Piligkos, H. Mutka, H. Weihe, G. Rajaraman, J. Bendix Chem. Commun. 49, 5583 (2013); S. K. Singh, G. Rajaraman Chem. Eur. J. 10.1002/chem.201303489 (2013); S. K. Singh, G. Rajaraman Nature. Comm. DOI: 10.1038/ncomms10669 (2016).
3. J. Cho, S. Jeon, S. A. Wilson, L. V. Liu, E. A. Kang, J. J. Braymer, M. H. Lim, B. Hedman, K. O. Hodgson, J. S. Valentine, E. I. Solomon, W. Nam Nature 748, 502 (2011).
5. A. Ansari, A. Kaushik, G. Rajaraman J. Am. Chem. Soc. 135, 4235 (2013); A. Ansari, P. Jayapal, G. Rajaraman Angew. Chem. Int. Ed. 54, 567 (2015).