An experimental and theoretical study of adsorption of aromatic alcohols and amines on graphitized thermal carbon black

Separation Processes at the Interfaces. Chromatography

Abstract

The Henry constants have been calculated for nonrigid molecules of benzyl alcohol, 1-phenylethanol, benzylamine, and 1-phenylethylamine on graphitized thermal carbon black (GTCB). It has been shown that remarkable changes in geometry for stable conformers in the adsorbed state depend on the height of the barrier to internal rotation around the labile bond and the presence of an intermolecular hydrogen bond. The parameters of atom-atom potential (AAP) characterizing the intermolecular hydrogen bond of the OH-group with π-electrons of GTCB with the assumption of direction have been determined. The experimental values of the Henry constant have been compared with the results of a molecular statistical calculation for the aromatic alcohols and amines being studied on GTCB.

Keywords

Force Field Torsion Angle Intermolecular Hydrogen Bond Benzylamine Stable Conformer 

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© Pleiades Publishing, Ltd. 2014

Authors and Affiliations

  1. 1.Korolev Samara State Aerospace UniversitySamaraRussia

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