Inorganic Chemistry, Vol.49, No.12, 5385-5392, 2010
To Bend or Not to Bend: Electronic Structural Analysis of Linear versus Bent M-H-M Interactions in Dinickel Bis(dialkylphosphino)methane Complexes
The M-H-M bonding in the dinuclear complexes Ni-2(mu-H)(mu-P-2)(2)X-2 (P-2 = R2PCH2PR2, R = iPr, Cy; X = Cl, Br) has been investigated. These dinickel A-frames were studied via density functional theory (DFT) calculations to analyze the factors that influence linear and bent M H M bonding. The DFT calculations indicate that the bent geometry is favored electronically, with ligand steric effects driving the formation of the linear M H M structures.