Under the field of mechanochemistry, we are investigating dinitrogen activation in transition metal complexes under high pressure. In our project, we focused on frontier orbitals of transition metal complexes with a dinitrogen in a bi-edge form. Simulations were run on candidates and special orbital reactions were seen. Complexes were shown to have contrasting relationships between dinitrogen bond length and transition metal bond length related to increased pressure. It was noticed that as the dz2 orbital interacts with the π* orbital, a compression of the dinitrogens occur while the transition metals elongate.