Femtosecond Studies of Chemical Reaction Dynamics in Liquids

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Charles B. Harris, Department of Chemistry, University of California, Berkeley, is supported by the Inorganic, Bioinorganic and Organometallic Chemistry Program of the Chemistry Division to examine by femstosecond UV-pump / IR-probe methods the dynamics and the initial steps in an otherwise complex series of events for a class of one and two electron transition metal oxidative addition reactions involving C-H and Si-H bond activation and halogen atom abstraction. Quantum chemical calculation will be used to assist in the characterization of observed reaction intermediates. The dynamics of some critical elementary reactions, namely aromatic ring slippage, metal-mediated ligand isomerization, electronic state partitioning and solvent caging will be investigated in detail. The roles of solvent molecules and how they modulate these elementary reactions will be studied in detail. The experimental results will be combined with molecular dynamics simulations on model systems to obtain a microscopic picture of the elementary steps in ultrafast times. Experimental results will lead to tests and improvements of computational tools.Reaction dynamics underlying complex chemical reactions will be probed. Experimental observations will be coupled to theoretical methodologies to grasp bond breaking and bond making that represent the very essence of chemical reactions. The research will also lead to a better understanding of catalysis. Students and postdoctoral associates will become first-rate scientists from their association with both experimental and theoretical enterprises.