title: To bend or not to bend: electronic structural analysis of linear versus bent M-H-M interactions in dinickel bis(dialkylphosphino)methane complexes.
abstract: The M-H-M bonding in the dinuclear complexes Ni(2)(mu-H)(mu-P(2))(2)X(2) (P(2) = R(2)PCH(2)PR(2), 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.
authors.affiliation: Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803-1804, USA.
authors.forename: Zakiya S
authors.initials: ZS
authors.lastname: Wilson
authors.forename: George G
authors.initials: GG
authors.lastname: Stanley
authors.forename: David A
authors.initials: DA
authors.lastname: Vicic
mesh_terms: D004583:Electrons; D008024:Ligands; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009532:Nickel / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013237:Stereoisomerism
chemical_list: D008024:Ligands; D009942:Organometallic Compounds; D009532:Nickel