Analysis of Protonation Mechanisms for Models of Surface Complexes of N-(Propyl)ethylenediaminetriacetic Acid with Silica

Autor:	A. O. Babin, B. S. Vorontsov, V. V. Moskvin, I. A. Babina, I. N. Grekhov
Rok vydání:	2021
Předmět:	Materials science chemistry Molecular model Computational chemistry Hydrogen bond Metals and Alloys chemistry.chemical_element Molecule New materials Sorption Protonation Science technology and society Nitrogen
Zdroj:	Russian Metallurgy (Metally). 2021:924-929
ISSN:	1555-6255 0036-0295
Popis:	The development of new materials with sorption properties is of interest, because sorbents are used in various fields of science and technology and in everyday life. Amorphous silica is chosen for the study of the properties of modified sorbents. Since a strict description of the interactions of silica surfaces with grafted structures is problematic, a model calculation of the protonation energies of a structure with the grafted N-(propyl)ethylenediaminetriacetic acid is used. A model experiment based on semiempirical quantum-chemical calculations indicates that the protonation of silica modified by molecules with weakly basic nitrogen is accompanied by the formation of surface complexes with different structures, including those with hydrogen bonds.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ed163d0fc48937c1c3dbd80dbba98d75 https://doi.org/10.1134/s0036029521080048 Zobrazit plný text záznamu Full text from SpringerLink