Pochec, Michal published the artcileInside out Approach to Rotator State in Hydrogen-Bonded System-Experimental and Theoretical Cross-Examination in n-Octanol, Synthetic Route of 111-87-5, the main research area is octanol hydrogen bonded system rotator state; CPMD; IR; NDE; PIMD; classical MD; intermolecular hydrogen bond; melting; n-octanol; premelting; solid state.
The exptl. and theor. description of premelting behavior is one of the most challenging tasks in contemporary material science. In this paper, n-octanol was studied using a multi-method approach to investigate it at macroscopic and mol. levels. The exptl. IR (IR) spectra were collected in the solid state and liquid phase at temperature range from -84°C to -15°C to detect temperature-related indicators of pretransitional phenomena. Next, the nonlinear dielec. effect (NDE) was measured at various temperatures (from -30°C to -15°C) to provide insight into macroscopic effects of premelting. As a result, a two-step mechanism of premelting in n-octanol was established based on exptl. data. It was postulated that it consists of a rotator state formation followed by the surface premelting. In order to shed light onto mol.-level processes, classical mol. dynamics (MD) was performed to investigate the time evolution of the changes in metric parameters as a function of simulation temperature The applied protocol enabled simulations in the solid state as well as in the liquid (the collapse of the ordered crystal structure). The exact mol. motions contributing to the rotator state formation were obtained, revealing an enabling of the rotational freedom of the terminal parts of the chains. The Car-Parrinello mol. dynamics (CPMD) was applied to support and interpret exptl. spectroscopic findings. The vibrational properties of the stretching of OH within the intermol. hydrogen bond were studied using Fourier transformation of the autocorrelation function of both dipole moments and at. velocity. Finally, path integral mol. dynamics (PIMD) was carried out to analyze the quantum effect’s influence on the bridged proton position in the hydrogen bridge. On the basis of the combined exptl. and theor. conclusions, a novel mechanism of the bridged protons dynamics has been postulated-the interlamellar hydrogen bonding pattern, resulting in an addnl. OH stretching band, visible in the solid-state exptl. IR spectra.
International Journal of Molecular Sciences published new progress about Dipole moment. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Synthetic Route of 111-87-5.
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