2026-06-19T17:29:35Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/61702024-06-12T11:48:59Zcom_10259_4323com_10259_5086com_10259_2604com_10259.4_2527com_10259_6168col_10259_4330col_10259.4_2528col_10259_6169

00925njm 22002777a 4500 dc Tamayo Ramos, Juan Antonio author Martel Martín, Sonia author Barros García, Rocío author Bol Arreba, Alfredo author Atilhan, Mert author Aparicio Martínez, Santiago author 2022-01 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. 0167-7322 http://hdl.handle.net/10259/6170 10.1016/j.molliq.2021.117714 Flavonoids Polar solvents Fullerenes Solubility Nanostructuring Molecular dynamics On the behavior of quercetin + organic solvent solutions and their role for C60 fullerene solubilization