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

Abstract

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.