2026-04-21T09:23:36Zhttps://riubu.ubu.es/oai/request

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

00925njm 22002777a 4500 dc Huerta Sainz, Sergio de la author Escobedo Monge, María Antonieta author Escobedo-Monge, Marlene Fabiola author Bol Arreba, Alfredo author Marcos Villa, Pedro A. author Atilhan, Mert author Aparicio Martínez, Santiago author 2026-02 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. 0167-7322 https://hdl.handle.net/10259/11439 10.1016/j.molliq.2025.129138 Natural deep eutectic solvents In silico modeling Guest - host molecule complexation Sustainable materials design Molecular mechanisms of β-cyclodextrin solubilization in natural deep eutectic solvents: A quantum chemical investigation