I. A. Babina, B. S. Vorontsov, V. V. Moskvin, I. N. Grekhov, A. O. Babin.
ABSTRACT
Due to the use of sorbents in various fields of science, technology and in everyday life, the development of new materials with sorption properties is of interest. Amorphous silica was chosen to study the properties of modified sorbents. Since there are problems of strict description of the interactions of the silica surface with grafted structures, it was decided to use a model calculation of the protonation energies of the structure with grafted N-(propyl)ethylenediamintriacetic acid.
It is shown that the model experiment based on semi-empirical quantum chemical calculations indicates that protonation of silica modified by molecules with weakly basic nitrogen is accompanied by the formation of surface complexes of different structure, including the formation of hydrogen bonds.
KEY WORDS:
silanol groups, molecular models, protonation, model experiment.
DOI: 10.31857/S0235010621010023