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Wednesday, April 26 • 8:30am - 10:00am
The Role of the Iridium-Nitrogen Interaction in Catalytic Transfer Hydrogenation

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Transfer hydrogenation is the process of adding hydrogen to a molecule from a non H2 source. This process is more efficient than direct hydrogenation because the non H2 sources are more readily available and inexpensive compared to H2 sources, as well as safer. Many different metal catalyst attached to ligands have been used to determine which is the best for the reaction as well as the most efficient way to get to the end product. Iridium sulfonamides have been shown to be effective transfer hydrogenation catalysts, however the mechanism of transfer hydrogenation is unknown. In this project the interaction of the catalyst with a source of hydrogen, formaldehyde, is investigated using computational chemistry, specifically Density Functional Theory (DFT) calculations. The method of abstraction of hydrogen atoms is investigated in order to determine if hydrogen abstraction is stepwise or concerted, and which orientation of formaldehyde leads to optimal hydrogen abstraction.

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Wednesday April 26, 2017 8:30am - 10:00am
Concourse - Wilma Sherrill Center