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Structure and dynamics of the crystalline stable phase of 2-Chlorothiophene
dc.contributor.author | Romanini, Michela |
dc.contributor.author | Negrier, Philippe |
dc.contributor.author | Barrio Casado, María del |
dc.contributor.author | Mondieig, Denise |
dc.contributor.author | Serra, Pablo |
dc.contributor.author | Zuriaga, Jose Mariano |
dc.contributor.author | Macovez, Roberto |
dc.contributor.author | Tamarit Mur, José Luis |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física |
dc.date.accessioned | 2020-01-17T13:23:03Z |
dc.date.available | 2020-09-23T00:27:07Z |
dc.date.issued | 2019-09-23 |
dc.identifier.citation | Romanini, M. [et al.]. Structure and dynamics of the crystalline stable phase of 2-Chlorothiophene. "Crystal growth and design", 23 Setembre 2019, vol. 19, núm. 11, p. 6405-6413. |
dc.identifier.issn | 1528-7483 |
dc.identifier.uri | http://hdl.handle.net/2117/175191 |
dc.description.abstract | The dynamics of a simple and rigid molecule (2-chlorothiophene) has been studied by means of broadband dielectric spectroscopy (BDS) within the low-temperature stable crystalline phase, whose structure has been determined by means of powder X-ray diffraction (PXRD) measurements. The triclinic P1 structure consists of two molecules per asymmetric unit (Z' = 2) with site occupancies of 80:20 and 60:40 for each molecule of the asymmetric unit. Such a statistical intrinsic disorder is associated with two dynamical relaxation processes corresponding respectively to out-of-plane relaxations around the C–Cl 2-fold molecular axis and in-plane reorientational motions as proposed previously (Fujiromi and Oguni, J. Phys. Chem. Solids 1993, 54, 437-612). The PXRD and BDS measurements allow rationalizing published nuclear quadrupole resonance data. We show that only the concurrent use of different experimental techniques provides the answer to a complicated case of orientational molecular dynamics in the solid state. |
dc.format.extent | 9 p. |
dc.language.iso | eng |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Enginyeria dels materials |
dc.subject.lcsh | Spectrum analysis |
dc.title | Structure and dynamics of the crystalline stable phase of 2-Chlorothiophene |
dc.type | Article |
dc.subject.lemac | Anàlisi espectral |
dc.contributor.group | Universitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials |
dc.identifier.doi | 10.1021/acs.cgd.9b00871 |
dc.description.peerreviewed | Peer Reviewed |
dc.relation.publisherversion | https://pubs.acs.org/doi/pdf/10.1021/acs.cgd.9b00871 |
dc.rights.access | Open Access |
local.identifier.drac | 26537157 |
dc.description.version | Postprint (author's final draft) |
local.citation.author | Romanini, M.; Negrier, P.; Del Barrio, M.; Mondieig, D.; Serra, P.; Zuriaga, J.; Macovez, R.; Tamarit, J. Ll. |
local.citation.publicationName | Crystal growth and design |
local.citation.volume | 19 |
local.citation.number | 11 |
local.citation.startingPage | 6405 |
local.citation.endingPage | 6413 |
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