2026-04-21T07:45:02Zhttps://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 845 600 0000-0002-6843-1419 Escobedo Monge, María Antonieta 20eb83ad-5b66-4ddb-867c-f559b00ebda7 600 Escobedo-Monge, Marlene Fabiola 988470d7-c481-4909-9df2-b3af91002842 600 Bol Arreba, Alfredo 70 600 0000-0003-4641-4826 Marcos Villa, Pedro A. 336 600 0000-0002-6890-8088 Atilhan, Mert 51023856-6e72-4667-b27a-fe52e5115d61 600 Aparicio Martínez, Santiago 30 600 0000-0001-9996-2426 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 THUMBNAIL Huerta-jml_2026.pdf.jpg Huerta-jml_2026.pdf.jpg IM Thumbnail image/jpeg 4287 https://riubu.ubu.es/bitstream/10259/11439/4/Huerta-jml_2026.pdf.jpg 48d6e1c793911f9237fe5228af41ee00 MD5 4 LICENSE license.txt license.txt text/plain; charset=utf-8 998 https://riubu.ubu.es/bitstream/10259/11439/3/license.txt aa90105e1c90a1b4fe810649aa967b7d MD5 3 CC-LICENSE license_rdf license_rdf application/rdf+xml; charset=utf-8 805 https://riubu.ubu.es/bitstream/10259/11439/2/license_rdf 4460e5956bc1d1639be9ae6146a50347 MD5 2 ORIGINAL Huerta-jml_2026.pdf Huerta-jml_2026.pdf application/pdf 2407212 https://riubu.ubu.es/bitstream/10259/11439/1/Huerta-jml_2026.pdf a5148e1d813da61d30c0826b729ea38a MD5 1 10259/11439 oai:riubu.ubu.es:10259/11439 2026-02-27 02:05:48.555 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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