Whole-molecule approach for determining orientation at isotropic surfaces by nonlinear vibrational spectroscopy

Article Abstract:

A whole-molecule approach is used to calculate all necessary elements of the hyperpolarizability for any vibrational mode of interest. It is shown that these beta elements can be used to determine the molecular orientation of any molecule from measured elements of the nonlinear susceptibility tensor and that this approach is applicable to the analysis of any adsorbate at a vapor/liquid or liquid/liquid interface.

Usage, Infrared spectroscopy

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Molecular dynamics study of the liquid-vapor interface of acetonitrile: equilibrium and dynamical properties

Article Abstract:

The equilibrium and the dynamical properties of the liquid-vapor interface of pure acetonitrile are studied by means of molecular dynamics simulations. The results of the interfacial dynamics are compared with those of the corresponding bulk phases at both temperature and the convergence of the calculated results with respect to the length of simulation runs and the system size are also discussed.

All Other Basic Organic Chemical Manufacturing, Industrial Organic Chemicals, Acetonitrile, Atomic properties

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Differing adsorption behavior of environmentally important cyanophenol isomers at the air-water interface

Article Abstract:

Vibrational sum-frequency spectroscopy and surface tensiometry are used to study the adsorption of m- and p-cyanophenol at the air-water interface. The analysis has shown that the orientation of m- and p-cyanophenol is invariant to changes in surface number density and that the cyano (CN) moiety of these isomers adopts different average orientations at the air-water interface.

Cyclic crudes and intermediates, Cyclic Crude and Intermediate Manufacturing, Phenol, Phenol (Compound), Isomerism, Isomers (Chemistry)

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