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Molecular Mechanics Study of the Complexes of β-Cyclodextrin with 4-(dimethylamino)benzonitrile and Benzonitril

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dc.affiliation.dptoUC3M. Departamento de Ciencia e Ingeniería de Materiales e Ingeniería Químicaes
dc.affiliation.grupoinvUC3M. Grupo de Investigación: Polímeros y Compositeses
dc.contributor.authorPozuelo de Diego, Javier
dc.contributor.authorNakamura, Asao
dc.contributor.authorMendicuti, Francisco
dc.date.accessioned2017-04-20T10:52:29Z
dc.date.available2017-04-20T10:52:29Z
dc.date.issued1999-11-01
dc.description.abstractMolecular Mechanics calculations with the Tripos Force Field were employed to study the complexation of 4-(dimethylamino)benzonitrile (DMABN) and/or benzonitrile (BN) with β-cyclodextrin (βCD). The systems studied have 1 : 1 (DMABN : βCD and BN : βCD), 2 : 2 (DMABN : βCD) and 1 : 1 : 2 (DMABN : BN : βCD) stoichiometries. Evidence for the formation of such complexes, binding constants and other thermodynamic parameters were extracted from the analysis of the steady state fluorescence measurements performed in a previous work. The Molecular Mechanics study, based on the energy changes upon guest-host approaching, was performed in vacuo and in the presence of water as a solvent. Results show that the driving forces for 1 : 1 complexation are mainly dominated by non-bonded van der Waals host : guest interactions. However, the driving forces for association between 1 : 1 complexes to give 2 : 2 homo- or 1 : 1 : 2 heterodimers are dominated by non-bonded electrostatic interactions. Head-to-head electrostatic interactions between βCDs, which are presumably due to the hydrogen bonding formation between secondary hydroxyl groups of CDs, are responsible for most of the stability of the dimers.en
dc.description.sponsorshipThis research was supported by CICYT grant PB94-0364. We wish to express our thanks to M.L. Heijnen for assistance with the preparation of the manuscript.en
dc.format.extent19
dc.format.mimetypeapplication/pdf
dc.identifier.bibliographicCitationJournal of inclusion phenomena and molecular recognition in chemistry, 1999, 35 (3), pp.: 467-485.en
dc.identifier.doidx.doi.org/10.1023/A:1008018502072
dc.identifier.issn0923-0750
dc.identifier.publicationfirstpage467
dc.identifier.publicationissue35
dc.identifier.publicationlastpage485
dc.identifier.publicationtitleJournal of inclusion phenomena and molecular recognition in chemistryen
dc.identifier.publicationvolume3
dc.identifier.urihttps://hdl.handle.net/10016/24502
dc.identifier.uxxiAR/0000010782
dc.language.isoengen
dc.publisherKluwer Academic Publishersen
dc.relation.projectIDGobierno de España. PB94-0364
dc.rights© Kluwer Academic Publishers, 1999
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subject.ecienciaMaterialeses
dc.subject.ecienciaQuímicaes
dc.subject.otherCyclodextrinsen
dc.subject.otherInclusion complexesen
dc.subject.otherDimersen
dc.subject.otherMolecular mechanics calculationsen
dc.titleMolecular Mechanics Study of the Complexes of β-Cyclodextrin with 4-(dimethylamino)benzonitrile and Benzonitrilen
dc.typeresearch article*
dc.type.hasVersionAM*
dspace.entity.typePublication
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