Quantitative structure–interplanar spacing models based on montmorillonite modified with quaternary alkylammonium salts


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Models of the quantitative structure–property relationship (QSPR) between the structure of 19 alkylammonium cations and the basal distances (d001) of Na+ montmorillonite modified with these cations are created. Seven descriptors characterizing intermolecular interaction, including new fractal descriptors, are used to describe the structure of the compounds. It is shown that equations obtained via multiple linear regression have good statistical characteristics, and the calculated d001 values agree with the results from experimental studies. The quantitative contribution from hydrogen bonds to the formation of interplanar spacing in Na+ montmorillonite is found by analyzing the QSPR models.

Sobre autores

V. Grigorev

Institute of Physiologically Active Compounds

Autor responsável pela correspondência
Email: beng@ipac.ac.ru
Rússia, Chernogolovka, Moscow oblast, 142432

L. Grigoreva

Faculty of Fundamental Physicochemical Engineering

Email: beng@ipac.ac.ru
Rússia, Moscow, 119991

I. Salimov

Faculty of Fundamental Physicochemical Engineering

Email: beng@ipac.ac.ru
Rússia, Moscow, 119991

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