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Density functional theory (DFT) at the generalized gradient approximation (GGA) level has been applied for the analysis of the bond between group 10 metals and N-heterocyclic carbene (NHC) in complexes [MX 3 (NHC)] − (M=Ni, Pd, Pt, X=H, Cl, I). For comparative purposes, similar calculations have been performed for analogous pyridine complexes [MX 3 (py)] − (py=pyridine)...
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