Theoretical insights into the relative bonding of normal and abnormal N‐heterocyclic carbenes in [PdCl₂(NHC^R)₂] and [PdCl₂(NHC^R)(aNHC^R)] (R = H, Ph, Mes)

Abstract

]. However, in case of non-bulky substituent with small and almost equal contribution of dispersion energy, the Pd-C2(NHC R ) bond is relative weaker than Pd-C5(aNHC R ) bond. The bond dissociation energies are dependent on the R substituent, the DFT functional and the inclusion of dispersion interactions. Major point of this study is that the abnormal aNHCs are not always strongly bonded with metal center than the normal NHCs. Effects of dispersion interaction of substituent at nitrogen atoms of carbene ligand are found to play a crucial role on estimation of relative bonding strengths of the normal and abnormal aNHCs with metal center.