Inclusion Complexes of Chain Molecules with Cycloamyloses. 2. Molecular Dynamics Simulations of Polyrotaxanes Formed by Poly(ethylene glycol) and α-Cyclodextrins

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dc.contributor.author Pozuelo de Diego, Javier
dc.contributor.author Mendicuti, Francisco
dc.contributor.author Mattice, Wayne L.
dc.date.accessioned 2017-04-27T10:30:13Z
dc.date.available 2017-04-27T10:30:13Z
dc.date.issued 1997-06-16
dc.identifier.bibliographicCitation Macromolecules, 1997, 30 (12), pp.: 3685–3690.
dc.identifier.issn 0024-9297
dc.identifier.uri http://hdl.handle.net/10016/24517
dc.description.abstract Molecular dynamics (MD) simulations were performed for “channel type” polyrotaxanes with α-cyclodextrins (α-CDs) threaded onto monodisperse chains of poly(ethylene glycol) (PEG). The polymer captures as much α-CD as its length permits, forming a close-packed structure from the one end to the other. The van der Waals interactions are the main source of the stabilization of these polyrotaxanes. Hydrogen bonds between successive α-CDs slightly favor head-to-head, tail-to-tail sequences over head-to-tail sequences. The α-CDs in polyrotaxanes are more symmetric and less distorted than the isolated α-CDs. The PEG in the polyrotaxane is more extended than an unperturbed chain, because it has a larger population of trans states at internal bonds
dc.description.sponsorship This research was supported by UAH-017/95 and DGICYT PB94-0364 and by National Science Foundation grant DMR 9523278.
dc.format.extent 6
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher American Chemical Society
dc.rights © 1997 American Chemical Society
dc.title Inclusion Complexes of Chain Molecules with Cycloamyloses. 2. Molecular Dynamics Simulations of Polyrotaxanes Formed by Poly(ethylene glycol) and α-Cyclodextrins
dc.type article
dc.subject.eciencia Materiales
dc.subject.eciencia Química
dc.identifier.doi http://dx.doi.org/10.1021/ma961270y
dc.rights.accessRights openAccess
dc.relation.projectID Gobierno de España. PB94-0364
dc.type.version acceptedVersion
dc.identifier.publicationfirstpage 3685
dc.identifier.publicationissue 30
dc.identifier.publicationlastpage 3690
dc.identifier.publicationtitle Macromolecules
dc.identifier.publicationvolume 12
dc.identifier.uxxi AR/0000010776
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