Bioinspired nickel-iron complexes are currently being studied as inorganic alternatives for the reversible H<sub>2</sub> oxidation carried out in the active sites of the [NiFe]-hydrogenase enzymes. A few previous models reported in literature were recreated computationally and data on the molecular structures was gathered. Using these previously studied models allowed us to determine the interactions of each atom within the complex and their importance for structure or catalysis. The models were created using Argus Lab and the interactions were then analyzed using Gaussian. Analyzing existing structures allowed for a deeper understanding of the computational models which provided the framework for the exploration of new complexes. The new structures are compared to previously characterized nickel-iron mimics and could lead to synthesis of new alternative catalytic scaffolds.

Bioinspired molecular modeling of NiFe-hydrogenase

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.