Computational Investigation of Carbon-Hydrogen Bond Activation
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abstract
Qatar has enormous reserves of natural gas, which are primarily used in industry for combustion. However, there are other potential uses for natural gas, such as a feedstock for the chemical industry. Making this practical will require significant technological advances, specifically in carbon-hydrogen bond activation and carbon-carbon bond formation via transition metal compounds. While there has been a great deal of work on this over the last 50 years, it is not a solved problem, and designing new energy efficient, low temperature, processes for this is a major challenge for modern chemistry. We propose to investigate the efficacy of current transition-metal complexes that activate carbon-hydrogen bonds and form carbon-carbon bonds in order to design new complexes though computational investigation of the reaction mechanisms using modern electronic structure theory. Initially focusing on experimentally validated systems will allow us to determine the most accurate theoretical method for predicting these important reactions. Coupling our calculations with experimental information will then allow us to understand the mechanisms for known reactions, and subsequently we will use the best theoretical methods to calculate carbon-hydrogen bond activation and carbon-carbon bond formation with new metal complexes for these reactions and for the complete catalytic reaction cycles to take methane to ethane and ethylene. The overarching goal is the design of an efficient, inexpensive metal catalyst, instead of the current compounds containing expensive metals like rhodium, iridium and platinum.
