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- W2912403040 abstract "Abstract The stability of organoclays prepared from smectites and organic cations depends on the type of used cation, among other factors. This study provides a prediction of the structure, stability and dynamic properties of organoclays based on montmorillonite (Mt) intercalated with two types of organic cations – tetrabutylammonium (TBA) and tetrabutylphosphonium (TBP) – using first-principle density functional theory. The results obtained from simulations were also used in the interpretation of the experimental infrared spectrum of the TBP-Mt organoclay. Analysis of interatomic distances showed that weak C–O···H hydrogen bonds were important in the stabilization of both TBA- and TBP-Mt models, with slightly stronger hydrogen bonds for the TBP cation. Calculated intercalation and adsorption reaction energies (Δ E int //Δ E ads * /Δ E ads ** ) confirmed that TBP-Mt structures (–72.4//–32.8/–53.8 kJ/mol) were considerably more stable than TBA-Mt structures (–56.7//–22.6/–37.4 kJ/mol). The stronger interactions of the alkyl chains of the TBP cation with Mt basal surfaces in comparison to those of the TBA cation were also correlated with the positions of the calculated bands of the C–H stretching vibrations." @default.
- W2912403040 created "2019-02-21" @default.
- W2912403040 creator A5072643377 @default.
- W2912403040 creator A5076535382 @default.
- W2912403040 date "2019-03-01" @default.
- W2912403040 modified "2023-10-18" @default.
- W2912403040 title "Density functional theory study of the stability of the tetrabutylphosphonium and tetrabutylammonium montmorillonites" @default.
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- W2912403040 doi "https://doi.org/10.1180/clm.2019.5" @default.
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