2026-04-21T07:42:35Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/114392026-02-27T01:05:48Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330

Huerta Sainz, Sergio de la Escobedo Monge, María Antonieta Escobedo-Monge, Marlene Fabiola Bol Arreba, Alfredo Marcos Villa, Pedro A. Atilhan, Mert Aparicio Martínez, Santiago 2026-02-26T08:31:05Z 2026-02-26T08:31:05Z 2026-02 2027-12-16 0167-7322 https://hdl.handle.net/10259/11439 10.1016/j.molliq.2025.129138 Cyclodextrins, particularly β-cyclodextrin (β-CD), exhibit remarkable host-guest complexation capabilities due to their unique toroidal structures. Natural deep eutectic solvents (NADES), biocompatible mixtures of readily available components, represent sustainable alternatives to conventional solvents with tunable physicochemical properties. This work investigates the molecular interplay between β-CD and NADES, focusing on their potential to create sustainable, multifunctional materials. Two configurations were explored: (i) β-CD dissolved in NADES and (ii) β-CD acting as a NADES component. Using density functional theory simulations, the study examined intermolecular forces, confinement effects, and molecular topology to characterize host–guest interactions between atomistic models of selected NADES (menthol + thymol and menthol + decanoic acid) and β-CD complexes. Energetic and kinetic analyses provided insights into the driving forces and timescales of complexation processes. The findings contribute to a mechanistic understanding of NADES–CD systems, enabling rational selection of solvent compositions and cyclodextrin forms for optimized guest encapsulation and targeted functionalities. This work was funded by Junta de Castilla y León (Spain, Project NADESforNature, Ref.: BU047P23). application/pdf eng Elsevier Journal of Molecular Liquids. 2026, V. 443, 129138 https://doi.org/10.1016/j.molliq.2025.129138 Attribution-NonCommercial-NoDerivatives 4.0 Internacional http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/embargoedAccess Natural deep eutectic solvents In silico modeling Guest - host molecule complexation Sustainable materials design Ciclodextrinas Disolventes Solvents Molecular mechanisms of β-cyclodextrin solubilization in natural deep eutectic solvents: A quantum chemical investigation info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Journal of Molecular Liquids 443 129138