Complexation of biologically essential (mono- and divalent) metal cations to cucurbiturils: a DFT/SMD evaluation of the key factors governing the host-guest recognition.

The results obtained show a clear trend: smaller cavitands favor metal complexation in larger extent than their larger homologs (Δ G 78 = −48.2 and −41.7 kcal mol −1 for the CB[5] and CB[6], respectively, vs. −36.2 and −33.9 kcal mol −1 for the CB[7] and CB[8], accordingly).

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