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QTAIM analysis of the bonding in Mo-Mo bonded dimolybdenum complexes

AuthorsMaelen, Juan F. van der ; Cabeza, Javier A.
Issue Date2012
PublisherAmerican Chemical Society
CitationInorganic Chemistry 51(13): 7384-7391 (2012)
AbstractA number of local and integral topological parameters of the electron density of relevant bonding interactions in the binuclear molybdenum complexes [Mo 2Cl 8] 4-, [Mo 2(μ-CH 3CO 2) 4], [Mo 2(μ-CF 3CO 2) 4], [Mo 2(μ-CH 3CO 2) 4Br 2] 2-, [Mo 2(μ-CF 3CO 2) 4Br 2] 2-, [Mo 2(μ-CH 3CO 2) 2Cl 4] 2-, [Mo 2(μ-CH 3CO 2) 2(μ-Cl) 2Cl 4] 2-, and [Mo 2(μ-Cl) 3Cl 6] 3- have been calculated and interpreted under the perspective of the quantum theory of atoms in molecules (QTAIM). These data have allowed a comparison between related but different atom-atom interactions, such as different Mo-Mo formal bond orders, ligand-unbridged versus Cl-bridged, CH 3CO 2-bridged, and CF 3CO 2-bridged Mo-Mo interactions, and Mo-Cl terminal and Mo - Cl bridge versus Mo-Br and Mo-O interactions. Calculations carried out using nonrelativistic and relativistic approaches afforded similar results. © 2012 American Chemical Society.
Identifiersdoi: 10.1021/ic300845g
issn: 0020-1669
e-issn: 1520-510X
Appears in Collections:(CINN) Artículos
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