Publication: Molecular Mechanics Study of the Complexes of β-Cyclodextrin with 4-(dimethylamino)benzonitrile and Benzonitril
dc.affiliation.dpto | UC3M. Departamento de Ciencia e Ingeniería de Materiales e Ingeniería Química | es |
dc.affiliation.grupoinv | UC3M. Grupo de Investigación: Polímeros y Composites | es |
dc.contributor.author | Pozuelo de Diego, Javier | |
dc.contributor.author | Nakamura, Asao | |
dc.contributor.author | Mendicuti, Francisco | |
dc.date.accessioned | 2017-04-20T10:52:29Z | |
dc.date.available | 2017-04-20T10:52:29Z | |
dc.date.issued | 1999-11-01 | |
dc.description.abstract | Molecular 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.sponsorship | This 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.extent | 19 | |
dc.format.mimetype | application/pdf | |
dc.identifier.bibliographicCitation | Journal of inclusion phenomena and molecular recognition in chemistry, 1999, 35 (3), pp.: 467-485. | en |
dc.identifier.doi | dx.doi.org/10.1023/A:1008018502072 | |
dc.identifier.issn | 0923-0750 | |
dc.identifier.publicationfirstpage | 467 | |
dc.identifier.publicationissue | 35 | |
dc.identifier.publicationlastpage | 485 | |
dc.identifier.publicationtitle | Journal of inclusion phenomena and molecular recognition in chemistry | en |
dc.identifier.publicationvolume | 3 | |
dc.identifier.uri | https://hdl.handle.net/10016/24502 | |
dc.identifier.uxxi | AR/0000010782 | |
dc.language.iso | eng | en |
dc.publisher | Kluwer Academic Publishers | en |
dc.relation.projectID | Gobierno de España. PB94-0364 | |
dc.rights | © Kluwer Academic Publishers, 1999 | |
dc.rights | Atribución-NoComercial-SinDerivadas 3.0 España | |
dc.rights.accessRights | open access | |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ | |
dc.subject.eciencia | Materiales | es |
dc.subject.eciencia | Química | es |
dc.subject.other | Cyclodextrins | en |
dc.subject.other | Inclusion complexes | en |
dc.subject.other | Dimers | en |
dc.subject.other | Molecular mechanics calculations | en |
dc.title | Molecular Mechanics Study of the Complexes of β-Cyclodextrin with 4-(dimethylamino)benzonitrile and Benzonitril | en |
dc.type | research article | * |
dc.type.hasVersion | AM | * |
dspace.entity.type | Publication |
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