Quantum chemical examination of the possibility of forming an adduct and an inclusion compound of quercetin with cucurbit[7]uril
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).
Fields of Study & Subjects
Astro and Planetary Science
Molecular Spectroscopy and Structure
Supramolecular Chemistry and Complexes
Publication details
- Journal / source
- Mendeleev Communications
- Volume
- 36
- Issue
- 5
- Pages
- 545–547
- Publication date
- 1 January 2026
- Language
- EN