The first compound containing an M-H-M was recently reported by Vicic et al. With recent availability of large computational resources, molecular modeling has become a reliable tool for confirming experimental results. The novel dinuclear Ni complex [( dippm)2Ni2Br2]( 0 -H) was investigated in this work from a theoretical perspective. Full geometry optimization was carried on the dinuclear Ni complex at the DFT/B3LYP with the 6-31G* basis set. The result verifies the linear Ni-H-Ni bond. Two different starting structures that converged to the same geometry confirm that a global minimum was reached. The computed structure differs from the experimentally determined one by a cis conformation adopted by the bromine atoms relative to the plane of ligands. This difference is believed to be accounted for by the preference of the theoretical model for a pseudo-tetrahedral structure of the Ni atom and by the gas-phase nature of the calculation, which neglects the crystal-packing forces present in the solid state.
Seghete, D. (2005). Computational Study of a Novel Dinuclear Metal Complex. Inquiry: The University of Arkansas Undergraduate Research Journal, 6(1). Retrieved from https://scholarworks.uark.edu/inquiry/vol6/iss1/12