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dc.contributor.authorMitsari, Efstratia
dc.contributor.authorRomanini, Michela
dc.contributor.authorQureshi, Navid
dc.contributor.authorTamarit Mur, José Luis
dc.contributor.authorBarrio Casado, María del
dc.contributor.authorMacovez, Roberto
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.date.accessioned2016-07-27T10:25:45Z
dc.date.available2017-06-01T00:30:14Z
dc.date.issued2016-05-27
dc.identifier.citationMitsari, E., Romanini, M., Qureshi, N., Tamarit, J. Ll., Del Barrio, M., Macovez, R. C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation. "The journal of physical chemistry. Part C, nanomaterials and interfaces", 27 Maig 2016, vol. 120, núm. 23, p. 12831-12839.
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/2117/89255
dc.description.abstractWe present a full characterization of the orientationally disordered cocrystal of C-60 with (1,1,2)-triChloroethane (C2H3Cl3), by means of X-ray diffraction, Raman spectroscopy, and broadband dielectric spectroscopy. Our results include the determination of molecular con formations, lattice structure, positional disorder, and, molecular reorientational dynamics down to the microsecond time scale. We find that, while in the disordered solid phase of pure C2H3Cl3 the molecules exist only in the gauche conformation, both gauche and transoid conformers are present in the solvate, where they occupy the largest interstitial cavities between the fullerene species. The two C2H3Cl3 conformers exhibit separate, independent relaxations, exhibiting simply activated behavior in the measured temperature range. The relaxation, of the transoid conformer, which has twice the dipole moment of the gmiehe isomer, is significantly slower than that of the latter, due to the high polarizability of C-60 resulting in an electrostatic drag against the reorientations of the dipolar C2H3O3 species. The observation of two distinct, simply activated relaxations freezing at distinct temperatures indicates:that they are not truly many-body relaxations, which may be rationalized considering:that the C2H3Cl3 molecules are separated by the relatively bulky C-60 spacers.
dc.format.extent9 p.
dc.language.isoeng
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física::Física molecular
dc.subjectÀrees temàtiques de la UPC::Enginyeria química::Química física
dc.subject.lcshMolecular dynamics
dc.subject.lcshSupercooled liquids
dc.subject.lcshTrichloroethane
dc.subject.lcshCrystals
dc.subject.lcshSpectrum analysis
dc.subject.othersolid-state
dc.subject.othermolecular dynamics
dc.subject.otherphase-transition
dc.subject.othercrystalline C60-center-dot-2CHBr(3)
dc.subject.othersupercooled liquid
dc.subject.other1
dc.subject.other1
dc.subject.other2-trichloroethane
dc.subject.otherrelaxation
dc.subject.otherspectroscopy
dc.subject.otherC60
dc.subject.otherconductivity
dc.titleC60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation
dc.typeArticle
dc.subject.lemacDinàmica molecular
dc.subject.lemacLíquids -- Propietats tèrmiques
dc.subject.lemacHidrocarburs
dc.subject.lemacCristalls -- Propietats físiques
dc.subject.lemacAnàlisi espectral
dc.contributor.groupUniversitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials
dc.identifier.doi10.1021/acs.jpcc.6b02321
dc.description.peerreviewedPeer Reviewed
dc.relation.publisherversionhttp://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b02321
dc.rights.accessOpen Access
local.identifier.drac18770981
dc.description.versionPostprint (published version)
local.citation.authorMitsari, E.; Romanini, M.; Qureshi, N.; Tamarit, J. Ll.; Del Barrio, M.; Macovez, R.
local.citation.publicationNameThe journal of physical chemistry. Part C, nanomaterials and interfaces
local.citation.volume120
local.citation.number23
local.citation.startingPage12831
local.citation.endingPage12839


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