Theoretical study of adsorption of methyl tert-butyl ether on broken clay minerals surfaces.

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 C&bond;H...O and O&bond;H...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 [ABSTRACT FROM AUTHOR]