Nature of host-guest interaction of cyclic alcohols in <i>β</i>-Cyclodextrin: A molecular view of its structural features

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dc.contributor.authorCantero-Lopez, Plinio
dc.contributor.authorSanchez, Julio
dc.contributor.authorMeza, Manuel S. Paez
dc.contributor.authorGarcia-Negrete, C. A.
dc.contributor.authorBustos, Daniel
dc.contributor.authorYanez, Osvaldo
dc.date.accessioned2025-01-20T16:04:21Z
dc.date.available2025-01-20T16:04:21Z
dc.date.issued2025
dc.description.abstractHost- guest complexes are commonly found in several disciplines such as biochemistry, cosmetics, food, pharmaceuticals, and the environment. Studying the relationships between host and guest is essential in this context to understand their physicochemical behavior. This study aimed to examine the intermolecular interactions of cyclic alcohols within n- cyclodextrin (n- CD). The experimental spectroscopic results demonstrated the formation of the studied complexes. In this work, two orientations were used: orientation A (hydroxyl group toward the primary hydroxyl of n- CD) and orientation B (hydroxyl group toward the secondary hydroxyl of n- CD). The results indicate that regardless of the orientation used, the profile energy is thermodynamically favorable. However, there are differences in terms of greater or less stability in terms of the thermodynamic parameters studied. Physicochemical properties demonstrate that the host-guest complex forms spontaneously, and exothermic mode. The interaction between cyclic alcohols and n- CD in orientation A promotes a more pronounced deformation of the secondary edge of n- CD. Moreover, the arrangement of molecules demonstrates that intramolecular hydrogen bonds are less stable between the glycosidic units of n- CD. This arrangement may help or hinder the development of intermolecular hydrogen bonds.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.chemphys.2024.112483
dc.identifier.eissn1873-4421
dc.identifier.issn0301-0104
dc.identifier.urihttps://doi.org/10.1016/j.chemphys.2024.112483
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/89719
dc.identifier.wosidWOS:001337192000001
dc.language.isoen
dc.revistaChemical physics
dc.rightsacceso restringido
dc.subjectHost-guest
dc.subjectCyclic alcohols
dc.subjectbeta-Cyclodextrin
dc.subjectThermodynamic parameters
dc.titleNature of host-guest interaction of cyclic alcohols in <i>β</i>-Cyclodextrin: A molecular view of its structural features
dc.typeartículo
dc.volumen588
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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