Journal of Structural Chemistry

, Volume 59, Issue 8, pp 1967–1973 | Cite as

Hydrogen Bond OH...ΠGTCB in Adsorption of Isobutanol, Tert-Butanol, and Tert-Amyl Alcohol on Graphitized Thermal Carbon Black

  • A. V. Terentiev
  • V. V. VarfolomeevaEmail author


Henry constants K1 are calculated for stable conformers of isobutanol, tert-butano, and tert-amyl alcohol molecules on graphitized thermal carbon black (GTCB). Parameters of the atom-atom potential taking into account the formation of a hydrogen bond between the adsorbate OH group with GTCB π electrons with regard to the direction are found. By density functional theory (DFT) and molecular statistical theory of adsorption the ratio between conformers stable in the gas phase and the adsorbed state are determined. The experimental Henry constants are compared with the results of the molecular statistical calculation for stable conformers of alcohols forming the bond OH...πGTCB.


hydrogen bonds Henry constant molecular-statistical calculation graphitized thermal carbon black density functional theory (DFT) 


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© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  1. 1.Korolev National Research UniversitySamaraRussia

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