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Interplay between intramolecular and intermolecular structures of 1,1,2,2-tetrachloro-1,2-difluoroethane

AuthorsRovira Esteva, M.; Murugan, N.A.; Pardo, L.C.; Busch, S.; Tamarit, J.Ll.; Pothoczki, Sz.; Cuello, G. J. ; Bermejo, Francisco Javier
Issue Date2011
PublisherAmerican Institute of Physics
CitationPhysical Review B - Condensed Matter and Materials Physics 84: 064202 (2011)
AbstractWe report on the interplay between the short-range order of molecules in the liquid phase of 1,1,2,2-tetrachloro-1,2-difluoroethane and the possible molecular conformations, trans and gauche. Two complementary approaches have been used to get a comprehensive picture: analysis of neutron-diffraction data by a Bayesian fit algorithm and a molecular dynamics simulation. The results of both show that the population of trans and gauche conformers in the liquid state can only correspond to the gauche conformer being more stable than the trans conformer. Distinct conformer geometries induce distinct molecular short-range orders around them, suggesting that a deep intra- and intermolecular interaction coupling is energetically favoring one of the conformers by reducing the total molecular free energy. © 2011 American Physical Society.
Identifiersdoi: 10.1103/PhysRevB.84.064202
issn: 1098-0121
Appears in Collections:(CFMAC-IEM) Artículos
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