2026-04-21T09:22:09Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/114392026-02-27T01:05:48Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330
Repositorio Institucional de la Universidad de Burgos
author
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
2026-02-26T08:31:05Z
2026-02-26T08:31:05Z
2026-02
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.
eng
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
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
info:eu-repo/semantics/article
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URL
https://riubu.ubu.es/bitstream/10259/11439/1/Huerta-jml_2026.pdf
File
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application/pdf
Huerta-jml_2026.pdf