Weak intramolecular and intermolecular hydrogen bonding of benzyl alcohol, 2-phenylethanol and 2-phenylethylamine in the adsorption on graphitized thermal carbon black
文献信息
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 OH⋯π, NH⋯π, CH⋯O 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, cm3 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 OH⋯πGTCB intermolecular hydrogen bond of benzyl alcohol on the TCA values has been established.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













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