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C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation
dc.contributor.author | Mitsari, Efstratia |
dc.contributor.author | Romanini, Michela |
dc.contributor.author | Qureshi, Navid |
dc.contributor.author | Tamarit Mur, José Luis |
dc.contributor.author | Barrio Casado, María del |
dc.contributor.author | Macovez, Roberto |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física |
dc.date.accessioned | 2016-07-27T10:25:45Z |
dc.date.available | 2017-06-01T00:30:14Z |
dc.date.issued | 2016-05-27 |
dc.identifier.citation | Mitsari, 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.issn | 1932-7447 |
dc.identifier.uri | http://hdl.handle.net/2117/89255 |
dc.description.abstract | We 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.extent | 9 p. |
dc.language.iso | eng |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Física::Física molecular |
dc.subject | Àrees temàtiques de la UPC::Enginyeria química::Química física |
dc.subject.lcsh | Molecular dynamics |
dc.subject.lcsh | Supercooled liquids |
dc.subject.lcsh | Trichloroethane |
dc.subject.lcsh | Crystals |
dc.subject.lcsh | Spectrum analysis |
dc.subject.other | solid-state |
dc.subject.other | molecular dynamics |
dc.subject.other | phase-transition |
dc.subject.other | crystalline C60-center-dot-2CHBr(3) |
dc.subject.other | supercooled liquid |
dc.subject.other | 1 |
dc.subject.other | 1 |
dc.subject.other | 2-trichloroethane |
dc.subject.other | relaxation |
dc.subject.other | spectroscopy |
dc.subject.other | C60 |
dc.subject.other | conductivity |
dc.title | C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation |
dc.type | Article |
dc.subject.lemac | Dinàmica molecular |
dc.subject.lemac | Líquids -- Propietats tèrmiques |
dc.subject.lemac | Hidrocarburs |
dc.subject.lemac | Cristalls -- Propietats físiques |
dc.subject.lemac | Anàlisi espectral |
dc.contributor.group | Universitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials |
dc.identifier.doi | 10.1021/acs.jpcc.6b02321 |
dc.description.peerreviewed | Peer Reviewed |
dc.relation.publisherversion | http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b02321 |
dc.rights.access | Open Access |
local.identifier.drac | 18770981 |
dc.description.version | Postprint (published version) |
local.citation.author | Mitsari, E.; Romanini, M.; Qureshi, N.; Tamarit, J. Ll.; Del Barrio, M.; Macovez, R. |
local.citation.publicationName | The journal of physical chemistry. Part C, nanomaterials and interfaces |
local.citation.volume | 120 |
local.citation.number | 23 |
local.citation.startingPage | 12831 |
local.citation.endingPage | 12839 |
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