Organometallics · 2007 · 77 citations · 36 references
Natural SciencesChemistryComputational ChemistryInorganic ChemistrySolid-state ChemistryCoordination ChemistryInorganic SynthesisMetal-ligand BondingMolecular RotationTransition Metal ChemistryTransition Metal ComplexesCoordination Geometry DeterminationLigand Effects On ReactivityPlatinum CompoundsVariable-temperature Spectroscopy
The use of (NHC)AgX salts as transmetallating agents for platinum can be tuned to introduce either one or two NHC ligands per platinum in high yield. Complexes with a single NHC ligand are prepared with an additional DMSO ligand, which can conveniently be replaced by other ligands such as phosphines to give mixed cis NHC/phosphine complexes. Variable-temperature NMR and DFT have been used to probe the nature of the restricted rotation of the NHC ligand about the square planar platinum center: experimentally, the barrier has been established as at least 85 kJ mol -1, and the computational value has been determined to be 92 kJ mol -1 .
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Density functional calculations of molecular bond energies
Axel D. Becke · The Journal of Chemical Physics · 1986 · 1.7K citations
Natural Sciences, Chemistry, Physics +15