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 Ni2(μ-H)(μ-P2)2X2 (P2 = 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 calculati...

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Bibliographic Details
Published inInorganic chemistry Vol. 49; no. 12; pp. 5385 - 5392
Main Authors Wilson, Zakiya S, Stanley, George G, Vicic, David A
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 21.06.2010
Subjects
Electrons
Ligands
Molecular Dynamics Simulation
Molecular Structure
Nickel - chemistry
Organometallic Compounds - chemistry
Quantum Theory
Stereoisomerism
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Summary:The M−H−M bonding in the dinuclear complexes Ni2(μ-H)(μ-P2)2X2 (P2 = 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.
Bibliography:ObjectType-Article-1
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content type line 23
ISSN:0020-1669
1520-510X
DOI:10.1021/ic902198b