Dr. Kristyna Pluhackova

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CRC1333 Speaker K. Pluhackova

Dr. Kristyna Pluhackova

University of Stuttgart

“(Un)Caged proline catalyst: teaching an old dog new tricks”

The discovery of proline as organocatalyst revolutionized organic chemistry by enabling enantioselective synthesis with small organic molecules. In our interdisciplinary work, we join organic chemistry, material science and molecular dynamics simulations in order to unveil the role of confinement of proline organocatalyst by enclosing it in a metal organic frameworks (MOF) of different size. In detail, the cubic Zr-based UiO frameworks consists of a metallic center and 12 linkers of tunable length, i.e. phenyl, biphenyl or terphenyl. Specific covalent attachment of the organocatalyst to these linkers opens the possibility to unravel the catalyst activity, diastereoselectivity and enantioselectivity in diverse confining surroundings. Moreover by varying the catalyst loadings of the framework we can fine tune the turnover of the reaction. Our results clearly show, that confining proline catalyst results in stereoselectivity flip of the products.

Originally a quantum chemist from Prague, Czech Republic, Kristyna Pluhackova completed her PhD in developing methodologies for molecular dynamics (MD) simulations in Erlangen, Germany. After research stays in the Netherlands and Austria, she moved to ETH Zurich, Switzerland, where her MD complemented cutting-edge experiments unraveling the mysteries of biological phenomena. Since 2021, she is a Junior Group Leader in the Cluster of Excellence for Simulation Technology (SimTech) at the University of Stuttgart, where she and her team are passionately forges ahead to expand MD into uncharted territories.

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