On the behavior of quercetin + organic solvent solutions and their role for C60 fullerene solubilization

• Published in: Journal of molecular liquids 2022-01, Vol.345, p.117714, Article 117714
• Main Authors: Antonio Tamayo-Ramos, Juan, Martel, Sonia, Barros, Rocío, Bol, Alfredo, Atilhan, Mert, Aparicio, Santiago
• Format: Article
• Language: English
• Subjects: Flavonoids; Fullerenes; Molecular dynamics; Nanostructuring; Polar solvents; Solubility
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2021.117714

[Display omitted] •Flavonol quercetin extensive hydrogen bonding with organic solvents.•Localized hydrogen bonding around the flavonoid molecules.•Flavonols as natural solubility enhancers for fullerenes in polar organic solvents.•Sandwiched solvation of fullerene by flavonoid – polar solvents. The nature of flavonoids in polar organic solvents solutions is studied using classical molecular dynamics simulations considering quercetin as an archetypical flavonoid and acetone, dimethylformamide and dimethyl sulfoxide as representatives of solvents with different polarity. The solvation, intermolecular forces (hydrogen bonding) and interactions of the flavonoid with the solvents are analyzed. Likewise, the role of quercetin on changing the solvent properties and the possibility of acting as a solubility enhancer for fullerenes (C60) are studied by considering the properties of C60 fullerene in quercetin plus polar solvents solutions. The reported results provide information on the nature of the considered complex liquid mixtures and analyze the possibility of using flavonoids as natural, non-toxic, modifiers of traditional polar organic solvents and to improve the solubility of complex solutes such as fullerene nanoparticles.