2015/09/15 by Silvina Perez, Silvina C. Pérez, Mariano Zuriaga +5 · 13 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced NMR Techniques and Applications #Amorphous solid #Characterization (materials science) #Crystal (programming language) #Deuterium #Material Dynamics and Properties #Molecule #Phase (matter) #Quadrupole #Relaxation (psychology) #Solid-state spectroscopy and crystallography #physics.chem-ph
paper · pdf · doi:10.1063/1.4931824
published in The Journal of Chemical Physics 143(13), 134502 (American Institute of Physics) · Journal of Chemical Physics (in press)
arxiv created 2015/09/15 · openalex publication_date 2015/10/02 · arxiv updated 2015/10/14 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
A thorough characterization of the γ, β, and glass phases of deuterated 1,1,2,2 tetrachloroethane (C2D2Cl4) via nuclear quadrupole resonance and Molecular Dynamic Simulations (MDSs) is reported. The presence of molecular reorientations was experimentally observed in the glass phase and in the β phase. In the β phase, and from MDS, these reorientations are attributed to two possible movements, i.e., a 180° reorientation around the C2 molecular symmetry axis and a reorientation of the molecule between two non-equivalent positions. In the glass phase, the spin-lattice relaxation time T1 is of the order of 16 times lower than in the crystalline phase and varies as T(-1) below 100 K in good agreement with the strong quadrupolar relaxation observed in amorphous materials and in the glassy state of molecular organic systems. The activation energy of molecular reorientations in the glass phase (19 kJ/mol) is comparable to that observed in the glassy crystal of a "molecular cousin" compound, Freon 112 (C2F2Cl4), for the secondary β-relaxation. Moreover, the on-site orientational motion of tetrachloroethane molecules offers a new indirect evidence of the prominent role of such orientational disorder in glassy dynamics.