Weak intramolecular and intermolecular hydrogen bonding of benzyl alcohol, 2-phenylethanol and 2-phenylethylamine in the adsorption on graphitized thermal carbon black

Physical Chemistry Chemical Physics : PCCP
V V Varfolomeeva, A V Terentev

Abstract

The paper discusses the role of weak intra- and intermolecular hydrogen bonds in the adsorption of benzyl alcohol, 2-phenylethanol and 2-phenylethylamine on graphitized thermal carbon black (GTCB). Using the B3LYP/aug-cc-pVDZ, B3LYP/aug-cc-pVTZ methods and the molecular-statistical theory of adsorption we found the structural and energetic parameters of the conformers to be stable in the gas phase and in the adsorbed state. The contribution of weak OHπ, NHπ, CHO hydrogen bonds to the stabilization of the conformers was defined by the method of non-covalent interactions (NCI). Based on the difference in the experimental and calculated values of the Henry constant Δ ln K1 < 0.25 (K1, cm(3) m(-2)) a high predictive power of molecular-statistical calculation of the thermodynamic characteristics of adsorption (TCA) has been shown. To obtain a high predictive power of molecular-statistical calculation it was necessary to take due account of the structural features of flexible molecules in the adsorbed state. A significant impact of the weak OHπGTCB intermolecular hydrogen bond of benzyl alcohol on the TCA values has been established.

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Citations

Feb 16, 2016·Journal of Chemical Theory and Computation·Shuai LiuDavid L Mobley
Jul 18, 2015·The Journal of Physical Chemistry. a·Olha KrechkivskaTimothy W Schmidt
Sep 20, 2016·Journal of Chemical Theory and Computation·Jorge Soto-DelgadoJuan Torras
Feb 14, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Omid Arjmandi-TashVictor Starov
Apr 5, 2017·The Journal of Physical Chemistry. B·Sandra AcebesVictor Guallar
Jun 14, 2017·Journal of the American Chemical Society·Terry ChuGeorgii I Nikonov
Jan 8, 2019·Journal of Chromatographic Science·Nadezhda A Nekrasova, Svetlana V Kurbatova
Apr 5, 2018·The Journal of Physical Chemistry. a·Juan Z DávalosMaria D M C Ribeiro da Silva

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