Keywords
adduct
cucurbit[7]uril
density functional theory
inclusion compound
quercetin
thermodynamic parameters
Abstract
Quantum chemical DFT modeling reveals that quercetin can form both an adduct and an inclusion compound with cucurbit[7]uril (CB[7]). The thermodynamic feasibility of the complex formation is dependent on the solvation model: gas-phase calculations predict impossibility, while considering explicit hydration, continuum solvation models, and dispersion corrections demonstrates negative Gibbs free energies for both types of complexes. Under standard aqueous conditions, the formation of an adduct is thermodynamically favorable (ΔG° = −34.5 kJ mol−1), whereas the inclusion complex exists in a state close to chemical equilibrium (ΔG° ≈ 0 kJ mol−1).
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