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dc.contributor.author
Semino, Rocio  
dc.contributor.author
Rodriguez, Javier  
dc.date.available
2018-03-09T18:56:03Z  
dc.date.issued
2015-04  
dc.identifier.citation
Semino, Rocio; Rodriguez, Javier; Molecular Dynamics Study of Ionic Liquids Complexation within β-Cyclodextrins; American Chemical Society; Journal of Physical Chemistry B; 119; 14; 4-2015; 4865-4872  
dc.identifier.issn
1089-5647  
dc.identifier.uri
http://hdl.handle.net/11336/38429  
dc.description.abstract
We have studied 1:1 inclusion complexes of two imidazole-based ionic liquids within β-cyclodextrin: 1-dodecyl-3-methylimidazolium and 1-butyl-3-methylimidazolium. By means of an adaptive biasing force scheme, we obtained the free energy profile along two different pathways, differing in the orientations of the head-to-tail vector with respect to the primary-secondary rim axis. Regarding 1-dodecyl-3-methylimidazolium, we found one minimum energy structure for each pathway, in which the hydrophobic tail remains embedded within the cyclodextrin, while the headgroup lies ∼11-12 Å from one of the rims; the structure where the polar head lies near the primary rim is the most stable. The analysis of the free energy of encapsulation of 1-butyl-3-methylimidazolium shows two minima for each insertion pathway, each of them associated with configurations where the imidazolium head lies close to one of the polar rims. As such, the most stable structure corresponds to one where the hydrophobic tail lies embedded within the cyclodextrin, while its head is localized near the secondary rim. The results are interpreted in terms of a simple model which captures the essential features that control the encapsulation process. A comparison with available experimental data is presented. (Figure Presented).  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Chemical Society  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Ciclodextrinas  
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Liquidos Iónicos  
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Simulación  
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Otras Ciencias Químicas  
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Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Molecular Dynamics Study of Ionic Liquids Complexation within β-Cyclodextrins  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-03-08T19:00:09Z  
dc.identifier.eissn
1520-6106  
dc.journal.volume
119  
dc.journal.number
14  
dc.journal.pagination
4865-4872  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Washington, DC  
dc.description.fil
Fil: Semino, Rocio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina  
dc.description.fil
Fil: Rodriguez, Javier. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina  
dc.journal.title
Journal of Physical Chemistry B  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b00909  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpcb.5b00909