Nitrous oxide (N2O) is a potentially important green oxidant for many chemical applications. While a potentially attractive oxidant, the lack of known coordination chemistry is severely limiting. Given the small number of reported and characterized N2O complexes, this talk will describe density functional theory calculations of potential metal complexes to gain insight into the utility of this potentially important small molecule. The key bonding properties and metal/ligand effects will be analyzed to provide a potential roadmap to increase the application of this small molecule.

Computational analysis of N2O binding to metal complexes

ACS Spring Meeting 2021

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