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Theoretical study of adsorption of methyl tert ‐butyl ether on broken clay minerals surfaces
Author(s) -
Michalkova A.,
Johnson L. D.,
Gorb L.,
Zhikol O. A.,
Shishkin O. V.,
Leszczynski J.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20708
Subject(s) - chemistry , octahedron , ether , adsorption , hydrogen bond , basis set , methyl tert butyl ether , tetrahedron , inorganic chemistry , crystallography , mineral , clay minerals , computational chemistry , molecule , organic chemistry , density functional theory , crystal structure , mineralogy
The interactions between methyl tert ‐butyl ether (MTBE) and differently defected tetrahedral and octahedral fragments of clay minerals containing Si 4+ , Al 3+ , and Mg 2+ 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 Al 3+ central cation. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005