RT info:eu-repo/semantics/article
T1 Molecular mechanisms of β-cyclodextrin solubilization in natural deep eutectic solvents: A quantum chemical investigation
A1 Huerta Sainz, Sergio de la
A1 Escobedo Monge, María Antonieta
A1 Escobedo-Monge, Marlene Fabiola
A1 Bol Arreba, Alfredo
A1 Marcos Villa, Pedro A.
A1 Atilhan, Mert
A1 Aparicio Martínez, Santiago
K1 Natural deep eutectic solvents
K1 In silico modeling
K1 Guest - host molecule complexation
K1 Sustainable materials design
K1 Ciclodextrinas
K1 Disolventes
K1 Solvents
AB 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.
PB Elsevier
SN 0167-7322
YR 2026
FD 2026-02
LK https://hdl.handle.net/10259/11439
UL https://hdl.handle.net/10259/11439
LA eng
NO This work was funded by Junta de Castilla y León (Spain, Project NADESforNature, Ref.: BU047P23).
DS Repositorio Institucional de la Universidad de Burgos
RD 21-abr-2026