Energy decomposition analysis of the interactions between C36 and [M(H2O)6]2+ (M = Mg2+, Ca2+, Zn2+ ) cations

A energy decomposition analysis (EDA) has been carried out to investigate the nature of interactions between carbon atoms of the six-membered rings in the C36(D6h) with [M(H2O)6]n+ (M = Mg2+, Ca2+, Zn2+ ) cations. The interaction energy ΔEint of these complexes indicates that the strongest and weakest bonding interactions exist in the{C36…[Zn(H2O)6]2+}and{C36…[Ca(H2O)6]2+}complexes, respectively. Also, the orbital term ΔEorb is more important for above interactions than the electrostatic term ΔEelstat.