B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes
Jean Moto Ongagna, Aymard Didier Tamafo Fouégué, Baruch Ateba Amana, Gaël Mouzong D’ambassa, Joseph Zobo Mfomo, Luc Mbaze Meva’à, Désiré Bikélé Mama
Topics & Concepts
Natural bond orbitalChemistryCarbeneHalogenLigand (biochemistry)Atoms in moleculesMetalTransition metalAtom (system on chip)CrystallographyBinding energyMoleculeComputational chemistryBasis setInteraction energyDensity functional theoryAtomic physicsOrganic chemistryPhysicsCatalysisReceptorBiochemistryComputer scienceAlkylEmbedded systemN-Heterocyclic Carbenes in Organic and Inorganic ChemistryOrganometallic Complex Synthesis and CatalysisCatalytic Cross-Coupling Reactions