Orientational melting and reorientational motion in a cubane molecular crystal: A molecular simulation study

Article Abstract:

Detailed molecular simulations are carried out to investigate the effect of temperature on orientational order in cubane molecular crystal. Transition from an orientationally ordered to an orientionally disordered plastic crystalline phase is reported and the orientational melting is associated with an anomaly in specific heat at constant pressure (C(sub p)) and compressibility (k) and the coefficient of thermal expansion of the plastic crystalline phase is more than twice that of crystalline phase.

Thermal properties, Enthalpy, Entropy (Physics), Entropy (Thermodynamics)

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Solid-state NMR characterization and determination of the orientational order of a nematogen

Article Abstract:

The detailed characterization of the molecular structure of a novel mesogen, DoBDPMP (4-(dodecyloxy)benzoic acid 4-[((4-(dimethylamino)phenyl)imino)methyl]phenyl ester), in solid, meso and isotropic phases, and also the determination of the orientational order of the core fragment is discussed. The dimethyamino-containing nematogen is expected to retain its mesophase even in the presence of a nonmesogenic nitro- or cyano-substituted phenyl ring containing acceptor.

Electric properties, Nuclear magnetic resonance spectroscopy, Spectra, X-ray spectroscopy

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Orientational order and rotational relaxation in the plastic crystal phase of tetrahedral molecules

Article Abstract:

Quantitative methods are used for examining the orientational order in the plastic crystal phase of apolar tetrahedral molecules. The results have shown that relaxation is nonhomogeneous in the picosecond range, with a slight dispersion of decay times depending on the initial orientational class.

Science & research, Research, Usage, Quantum theory, Quantum mechanics, Chemical thermodynamics

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