Theoretical Studies of Inorganic, Organometallic, and Bioinorganic Systems

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This award in the Inorganic, Bioinorganic, and Organometallic Chemistry Program supports theoretical studies by Dr. Michael B. Hall of the Chemistry Department, Texas A&M University that are related to problems on the frontiers of inorganic, organometallic, and bioinorganic chemistry. Systems to be investigated include: metal-catalyzed hydrosilation and hydroboration reactions, catalytic alkane dehydrogenation on iridium(III) 'pincer' complexes, and direct carbon-carbon bond activation on transition-metal complexes; the transformation between non-classical dihydrogen complexes and classical hydrides in transition-metal polyhydrides; the mechanisms of oxygen transfer reactions in molybdenum metalloenzymes; and the protein structure and the proton and electron transfer steps in hydrogenases. In addition, the Fenske-Hall method will be expanded to explore its applicability to combined quantum-mechanical / molecular-mechanical calculations.Detailed mechanisms for the catalysis of many important industrial and biological reactions are not known. In this study, theoretical calculations of the electronic states of molecules and their reaction pathways will be used to develop models for reactivity that will be compared to experimental results. This could aid in the development of improved catalysts and the understanding of important biochemical processes. Undergraduate, graduate, and postdoctoral students will be educated in modern theoretical chemistry. In addition, a simple graphical users interface will be made available for the Fenske-Hall method. This will permit the method to be easily used by a wide audience and to be incorporated into teaching both undergraduate and graduate students about chemical bonding concepts.