We demonstrated recently that FeII supported by bulky alkoxide ligands is capable of reductively coupling adamantyl azide to form a diiron hexazene complex (Inorg. Chem. 2013  , ASAP). The same metal complex was unable to reductively couple trimethylsilyl azide. Inspired by this experimental finding, we seek to understand how the metal, ligand, and azide substituent influence the reaction thermodynamics of azide reduction vs. dinitrogen expulsion using density functional theory.

Computational study into controlling azide reduction vs. dinitrogen expulsion through metal and ligand choice

247th National Meeting (2014)

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