Atmospheric N₂ can be cleaved directly to yield metal-nitride (before proceeding to the functionalization of N$_\alpha$ of coordinated N₂) and subsequently functionalized to ammonia using M(III)(NMe₂)₃ (M = W/Mo) as a catalyst, and suitable proton and electron sources. The calculated energies of thermodynamic and kinetic states of the various intermediates and transition states in the reaction coordinate to yield ammonia confirmed the viability of the proposed reaction pathway. Rationale of different pathways have been examined and discussed in detail. Changes in the structural features of the catalyst and some important intermediates and transition states have also been examined.

DFT studies have been executed on a hypothetical Ru-triamidoamine complex to understand the possibility of synthesizing ammonia and hydrazine from the dinitrogen at normal temperature and pressure in heptane. In this present study, we utilized the H₂ in the form of FLP-H₂ complex and reacted with Rutriamidoamine complex. We have added three H₊ and H_- parts of FLP-H₂ to the Ru complex in a stepwise manner as an alternate way to yield NH₃/N₂H₄. The catalytic cycle for the formation of NH₃ and N₂H₄ were found to be energetically feasible. We have also observed some thermodynamically feasible six coordinate

[M]-H intermediates.