Mechanistic Insight

We used DFT calculations to obtain insight into the mechanism of NO reduction and N-N bond formation by the model complex [Fe2(BPMP)(OPr)(NO)2]X2. Our calculations identify key hyponitrite intermediates on the pathway towards N2O generation.

Adapted from:
C. Van Stappen, N. Lehnert
"Mechanism of N-N Bond Formation by Transition Metal-Nitrosyl Complexes: Modeling Flavodiiron Nitric Oxide Reductases"
Inorg. Chem. 2018, 57, 4252-4269
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