Abstract
The adsorption of benzyl alcohol and 1-phenylethanol on graphitized thermal carbon black at 300 K is investigated. Thermodynamic characteristics of the adsorption of conformers stable in the gas phase and in the adsorbed state are determined by a molecular statistics method. The geometry of the molecules is optimized using the MP2 and B3LYP methods with a 6-311++G(d,p) basis set. Using the PBE0/6-31G(d) method, it is established that, in the adsorption of benzyl alcohol, two types of interactions, CH…O and OH…πGTCB, occur. It is shown that, in 1-phenylethanol, intramolecular interactions are maintained.
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Original Russian Text © V.V. Varfolomeeva, A.V. Terent’ev, 2010, published in Zhurnal Fizicheskoi Khimii, 2010, Vol. 84, No. 9, pp. 1744–1749.
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Varfolomeeva, V.V., Terent’ev, A.V. Adsorption of benzyl alcohol and 1-phenylethanol on graphitized thermal carbon black. Russ. J. Phys. Chem. 84, 1592–1597 (2010). https://doi.org/10.1134/S0036024410090268
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DOI: https://doi.org/10.1134/S0036024410090268