C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation
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 structur...
| Autores: | , , , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2016 |
| País: | España |
| Institución: | Universitat Politècnica de Catalunya (UPC) |
| Repositorio: | UPCommons. Portal del coneixement obert de la UPC |
| Idioma: | inglés |
| OAI Identifier: | oai:upcommons.upc.edu:2117/89255 |
| Acceso en línea: | https://hdl.handle.net/2117/89255 https://dx.doi.org/10.1021/acs.jpcc.6b02321 |
| Access Level: | acceso abierto |
| Palabra clave: | Molecular dynamics Supercooled liquids Trichloroethane Crystals Spectrum analysis solid-state molecular dynamics phase-transition crystalline C60-center-dot-2CHBr(3) supercooled liquid 1 2-trichloroethane relaxation spectroscopy C60 conductivity Dinàmica molecular Líquids -- Propietats tèrmiques Hidrocarburs Cristalls -- Propietats físiques Anàlisi espectral Àrees temàtiques de la UPC::Física::Física molecular Àrees temàtiques de la UPC::Enginyeria química::Química física |
| Sumario: | 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. |
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