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) areorganometallic ligands, and theircoordination chemistry with transitionmetals, is interesting. here, quantumchemical calculations at m06/def2-tzvpand bp86/tz2p levels are applied for thecalculation of x2bhc-mcl; m=cu(i),ag(i), au(i) with f, cl and br side groups.results display that the interactionenergies (∆eint) for c−m bond follow thetrend for the g11 transition metals asau(i) > cu(i) > ag(i). the nature of c−mbond in the complexes is evaluated usingenergy decomposition analysis (eda) andexcited transition state-natural orbitals forchemical valance (ets-nocv). the eintin x2bhc−mcl complexes studied here islargely electrostatic.