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Structure and reorientational dynamics of 1-F-adamantane
dc.contributor.author | Ben Hassine, Bacem |
dc.contributor.author | Negrier, Philippe |
dc.contributor.author | Romanini, Michela |
dc.contributor.author | Barrio Casado, María del |
dc.contributor.author | Macovez, Roberto |
dc.contributor.author | Kallel, A. |
dc.contributor.author | Mondieig, Denise |
dc.contributor.author | Tamarit Mur, José Luis |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física |
dc.date.accessioned | 2016-07-27T10:03:55Z |
dc.date.available | 2017-04-01T00:30:19Z |
dc.date.issued | 2016-03-17 |
dc.identifier.citation | Ben Hassine, B., Negrier, P., Romanini, M., Del Barrio, M., Macovez, R., Kallel, A., Mondieig, D., Tamarit, J. Ll. Structure and reorientational dynamics of 1-F-adamantane. "Physical chemistry chemical physics", 17 Març 2016, vol. 18, núm. 16, p. 10924-10930. |
dc.identifier.issn | 1463-9076 |
dc.identifier.uri | http://hdl.handle.net/2117/89251 |
dc.description.abstract | The polymorphism and the dynamics of a simple rigid molecule (1-fluoro-adamantane) have been studied by means of X-ray powder diffraction and broadband dielectric spectroscopy. At temperatures below the melting point, the molecule forms an orientationally disordered Phase I with a cubic-centered structure (Phase I, Fm (3) over barm, Z = 4). This phase possesses eight equilibrium positions for the fluorine atom, with equal occupancy factors of 1/8. A solid-solid phase transition to a low-temperature tetragonal phase (Phase II, P (4) over bar2(1)c, Z = 2) reduces the statistical disorder to only four possible equivalent sites for the fluorine atom, with fractional occupancies of 1/4. The dynamics has been rationalized under the constraints imposed by the space group of the crystal structure determined by powder X-ray diffraction. The dielectric spectroscopy study reveals that the statistical disorder in Phase II is dynamic in character and is associated with reorientational jumps along the two-and three-fold axes. In the dielectric loss spectra, the cooperative (alpha) relaxation exhibits a shoulder on the high-frequency side. This remarkable finding clearly reveals the existence of two intrinsic reorientational processes associated with the exchange of the F atom along the four sites. In addition to such |
dc.format.extent | 7 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 | Glass transition temperature |
dc.subject.lcsh | Adamantane |
dc.subject.lcsh | Supercooled liquids |
dc.subject.lcsh | Polymorphism (Crystallography) |
dc.subject.lcsh | Molecular dynamics |
dc.subject.other | glass-transition |
dc.subject.other | supercooled liquids |
dc.subject.other | molecular motions |
dc.subject.other | plasic phase |
dc.subject.other | 1-fluoroadamantane |
dc.subject.other | relaxation |
dc.subject.other | adamantane |
dc.subject.other | crystals |
dc.subject.other | polimorphism |
dc.subject.other | temperature |
dc.title | Structure and reorientational dynamics of 1-F-adamantane |
dc.type | Article |
dc.subject.lemac | Vidre -- Propietats físiques |
dc.subject.lemac | Líquids -- Propietats tèrmiques |
dc.subject.lemac | Polimorfisme |
dc.subject.lemac | Dinàmica molecular |
dc.contributor.group | Universitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials |
dc.identifier.doi | 10.1039/c6cp01144f |
dc.description.peerreviewed | Peer Reviewed |
dc.rights.access | Open Access |
local.identifier.drac | 18736328 |
dc.description.version | Postprint (published version) |
local.citation.author | Ben Hassine, B.; Negrier, P.; Romanini, M.; Del Barrio, M.; Macovez, R.; Kallel, A.; Mondieig, D.; Tamarit, J. Ll. |
local.citation.publicationName | Physical chemistry chemical physics |
local.citation.volume | 18 |
local.citation.number | 16 |
local.citation.startingPage | 10924 |
local.citation.endingPage | 10930 |
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