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

Аннотация

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...π_GTCB.