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To bend or not to bend: electronic structural analysis of linear versus bent M-H-M interactions in dinickel
Zakiya S Wilson1, George G Stanley, David A Vicic
1Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803-1804, USA.
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.
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