Molecular Mechanics Study of the Inclusion Complexes of 2-Methyl Naphthoate with α- and β-Cyclodextrins

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dc.contributor.author Madrid, Jose Manuel
dc.contributor.author Pozuelo de Diego, Javier
dc.contributor.author Mendicuti, Francisco
dc.contributor.author Mattice, Wayne L.
dc.date.accessioned 2017-04-20T11:30:11Z
dc.date.available 2017-04-20T11:30:11Z
dc.date.issued 1997-06
dc.identifier.bibliographicCitation Journal of Colloid and Interface Science, 1997, 193 (1), pp.: 112-120.
dc.identifier.issn 0021-9797
dc.identifier.uri http://hdl.handle.net/10016/24503
dc.description.abstract Molecular mechanics calculations were employed to study the inclusion of 2-methyl naphthoate in α- and β-cyclodextrinin vacuoand in the presence of water as a solvent. The driving forces for complexation are dominated by nonbonded van der Waals host:guest interactions in both environments. The 2-methyl naphthoate penetrates completely into the cavity of β-cyclodextrin, but there is only partial penetration by the same molecule into the smaller cavity of α-cyclodextrin.
dc.description.sponsorship This research was supported by CICYT Grant PB94-0364, by the University of Alcalá, (UAH 017/95), and by National Science Foundation Grant DMR 9523278. We express our thanks to Mrs. Heijnen for assistance with the preparation of the manuscript.
dc.format.extent 9
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher Elsevier
dc.rights © Elsevier, 1997
dc.rights Atribución-NoComercial-SinDerivadas 3.0 España
dc.rights.uri http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subject.other Cyclodextrins
dc.subject.other Inclusion complexes
dc.title Molecular Mechanics Study of the Inclusion Complexes of 2-Methyl Naphthoate with α- and β-Cyclodextrins
dc.type article
dc.subject.eciencia Química
dc.identifier.doi https://doi.org/10.1006/jcis.1997.5061
dc.rights.accessRights openAccess
dc.relation.projectID Gobierno de España. PB94-0364
dc.type.version acceptedVersion
dc.identifier.publicationfirstpage 112
dc.identifier.publicationissue 193
dc.identifier.publicationlastpage 120
dc.identifier.publicationtitle Journal of Colloid and Interface Science
dc.identifier.publicationvolume 1
dc.identifier.uxxi AR/0000010777
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