Theoretical study of adsorption of methyltert-butyl ether on broken clay minerals surfaces
| العنوان: | Theoretical study of adsorption of methyltert-butyl ether on broken clay minerals surfaces |
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| المؤلفون: | L. D. Johnson, O. A. Zhikol, Leonid Gorb, Jerzy Leszczynski, A. Michalkova, Oleg V. Shishkin |
| المصدر: | International Journal of Quantum Chemistry. 105:325-340 |
| بيانات النشر: | Wiley, 2005. |
| سنة النشر: | 2005 |
| مصطلحات موضوعية: | Mineral, Hydrogen bond, Inorganic chemistry, Ether, Condensed Matter Physics, Atomic and Molecular Physics, and Optics, chemistry.chemical_compound, Crystallography, Adsorption, chemistry, Octahedron, Physical and Theoretical Chemistry, Clay minerals, Basis set, Methyl tert-butyl ether |
| الوصف: | The interactions between methyl tert-butyl ether (MTBE) and differently defected tetrahedral and octahedral fragments of clay minerals containing Si4+, Al3+, and Mg2+ central cations have been studied at the B3LYP and MP2 levels of theory in conjunction with the 6-31G(d) basis set. MTBE interacts with defect clay structures due to the formation of multiple CH…O and OH…O hydrogen bonds. Interactions of MTBE with systems containing different types of defected mineral fragments were found to vary. Systems containing the same type of defected mineral fragment with different central cation interact almost the same way with MTBE. The formation of hydrogen bonds leads to changes in the geometrical parameters and to the polarization of MTBE. The values of the interaction energies depend on the charge of the mineral fragment. They amount to 5 kcal/mol–35 kcal/mol. MTBE interacts more preferably with octahedral fragments than with tetrahedral fragments that contain an Al3+ central cation. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 |
| تدمد: | 1097-461X 0020-7608 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::4cf4feba140ebd2ed81b8acbe964ea85 https://doi.org/10.1002/qua.20708 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi...........4cf4feba140ebd2ed81b8acbe964ea85 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 1097461X 00207608 |
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