Recently, several low valent Cr(0)-N2 complexes exhibiting stoichiometric production of  hydrazine and/or ammonia upon treatment with acid have been synthesized. These complexes are supported by macrocyclic phosphorus based ligands containing pendant amines, which along with the Cr(0) center are significantly more basic than the coordinated N2. In this presentation, DFT computations are performed to evaluate the thermodynamics of protonating these complexes, and ligand modifications are proposed in order to direct the thermodynamics toward preferential N2 protonation in an effort to develop a Cr based N2 reduction catalyst.

Protonation of mono-N<sub>2</sub> complexes: A DFT investigation

247th National Meeting (2014)

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Protonation of mono-N2 complexes: A DFT investigation

Protonation of mono-N₂ complexes: A DFT investigation