WEAK HYDROGEN BONDS IN ADSORPTION OF NONRIGID MOLECULES ON GRAPHITIZED THERMAL CARBON BLACK
V. V. Varfolomeeva, A. V. Terentev
Samara National Research University, Samara, Russia
Keywords: слабые водородные связи, нежесткие молекулы, термодинамические характеристики адсорбции, молекулярно-статистический расчет, графитированная термическая сажа, индекс нековалентных взаимодействий (NCI), теория функционала плотности (DFT), weak hydrogen bonds, nonrigid molecules, thermodynamic characteristics of adsorption, molecular-statistical calculation, graphitized thermal carbon black, non-covalent interaction (NCI) index, density functional theory (DFT)
Abstract
On the example of aromatic alcohols, amines and thiols, weak hydrogen bonds ОН⋯π, NH⋯π, SН⋯π, CН⋯O, CН⋯N in the adsorption of nonrigid molecules on graphitized thermal carbon black (GTCB) are discussed in the review. The main theoretical approaches used for the description of the nature and the determination of the hydrogen bond energy are analyzed and formation criteria are defined. By B3LYP/aug-cc-pVDZ, B3LYP/aug-cc-pVTZ methods and the molecular statistical theory of adsorption the structural-energy parameters of conformers stable in the gas phase and the adsorbed state are determined. It is shown that for the correspondence of the experimental and calculated thermodynamic characteristics of adsorption of nonrigid molecules it is principally important to determine the exact structure of stable conformers is of The contribution of weak hydrogen bonds to the stabilization of conformer is confirmed by the non-covalent interaction method.
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