Veteska, Marek; Pospisil, Miroslav; Melanova, Klara; Benes, Ludvik; Zima, Vitezslav published the artcile< Structure analysis of hydrotalcite intercalated with pyrenetetrasulfonate; experiments and molecular modelling>, Product Details of C19H34O2, the main research area is pyrenetetrasulfonate hydrotalcite intercalated structure.
The structure of pyrenetetrasulfonate intercalated with hydrotalcite, having the formula [Zn0.68Al0.32(OH)2][(C16H6O12S4)0.08·xH2O], was proposed based on mol. simulations combined with exptl. data (X-ray powder diffraction, thermogravimetry). Calculations were done for samples kept at various relative humidities (0%, 84%, 98%). The appropriate models were selected from comparison of calculated and measured diffraction patterns. Modeling revealed the arrangement of pyrenetetrasulfonate anions, and the positions and the amount of water mols. in the interlayer space of the host structure. The results confirmed a large variability in the arrangement of the guest species. In the sample without water mols. (0% RH), pyrenetetrasulfonate anions formed a layer at the center of the interlayer distance. For the sample kept at 84% RH, the anions formed two layers at the thirds of the interlayer. For the sample kept at 98% RH, the anions became tilted with respect to the layered double hydroxides (LDH) layers and are less organized. Water mols. were arranged in three distinct planes: one in the middle and two at the quarters of interlayer distance. The number of water mols. obtained by the modeling basically agrees with the water content as measured by thermogravimetry.
Journal of Molecular Modeling published new progress about Intercalation compounds Role: PEP (Physical, Engineering or Chemical Process), PRP (Properties), SPN (Synthetic Preparation), PROC (Process), PREP (Preparation). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Product Details of C19H34O2.
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