Inclusion Complexes of Chain Molecules with Cycloamyloses III. Molecular Dynamics Simulations of Polyrotaxanes Formed by Poly(propylene glycol) and beta-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 2017-04-19T11:56:24Z
dc.date.available 2017-04-19T11:56:24Z
dc.date.issued 1998-10-27
dc.identifier.bibliographicCitation Polymer Journal, 1998, 30, pp.: 479-484.
dc.identifier.issn 0032-3896
dc.identifier.uri http://hdl.handle.net/10016/24497
dc.description.abstract Molecular dynamics simulations were performed in vacuo on “channel type” polyrotaxanes composed of β-cyclodextrins (βCDs) threaded onto isotactic and syndiotactic poly(propylene glycol) (PPG). In the most stable complex, the βCDs form a close-packed structure from one end of the PPG chain to the other. Non-bonded van der Waals interactions between βCD and PPG are the main source of stabilization of the complex. Head-to-head and tail-to-tail orientation of successive βCDs in the complex is more favorable than a head-to-tail orientation, due to intermolecular hydrogen bonding between head-to-head βCD units. βCDs in polyrotaxanes adopt a more rigid and symmetrical macroring conformation than does an isolated βCD. Formation of the polyrotaxane is accompanied by an increase in the number of trans states at the bonds in the backbone of PPG. For this reason, the PPG chain in the polyrotaxane is much more extended than the unperturbed chain.
dc.description.sponsorship This work was supported by DGICYT PG94-0364 and by National Science Foundation grant DMR 9523278
dc.format.extent 6
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher Nature Publishing Group
dc.rights © Nature Publishing Group, 1998
dc.subject.other Cyclodextrin
dc.subject.other Inclusion Complex
dc.subject.other Poly(propylene glycol)
dc.subject.other Polyrotaxane
dc.title Inclusion Complexes of Chain Molecules with Cycloamyloses III. Molecular Dynamics Simulations of Polyrotaxanes Formed by Poly(propylene glycol) and beta-Cyclodextrins
dc.type article
dc.relation.publisherversion http://dx.doi.org/10.1295/polymj.30.479
dc.subject.eciencia Química
dc.rights.accessRights openAccess
dc.relation.projectID Gobierno de España. PG94-0364
dc.type.version acceptedVersion
dc.identifier.publicationfirstpage 479
dc.identifier.publicationissue 30
dc.identifier.publicationlastpage 484
dc.identifier.publicationtitle Polymer journal
dc.identifier.publicationvolume 6
dc.identifier.uxxi AR/0000010779
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