The nature of M-L bond in some B-heterocyclic carbenes in their complexes with G11 transition metals: A theoretical survey

Boron-Heterocyclic Carbenes (BHCs) are organometallic ligands, and their coordination chemistry with transition metals, is interesting. Here, quantum chemical calculations at M06/def2-tzvp and BP86/TZ2P levels are applied for the calculation of X2BHC-MCl; M=Cu(I), Ag(I), Au(I) with F, Cl and Br side groups. Results display that the interaction energies (∆Eint) for C−M bond follow the trend for the G11 transition metals as Au(I) Cu(I) Ag(I). The nature of C−M bond in the complexes is evaluated using energy decomposition analysis (EDA) and excited transition state-natural orbitals for chemical valance (ETS-NOCV). The Eint in X2BHC−MCl complexes studied here is largely electrostatic.