Stacking of benzene with metal chelates: calculated CCSD(T)/CBS interaction energies and potential-energy curves.

Accurate values for the energies of stacking interactions of nickel- and copper-based six-membered chelate rings with benzene are calculated at the CCSD(T)/CBS level. The results show that calculations made at the ωB97xD/def2-TZVP level are in excellent agreement with CCSD(T)/CBS values. The energies of [Cu(C3H3O2)(HCO2)] and [Ni(C3H3O2)(HCO2)] chelates stacking with benzene are -6.39 and -4.77 kcal mol(-1), respectively. Understanding these interactions might be important for materials with properties that are dependent on stacking interactions.