ISSN:
1572-9001
Keywords:
Triaminotoluene interactions
;
model kaolinite-type clay mineral
;
HF/6-31G calculations
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract This paper presents the results of an ab initio cluster quantum chemical study at the HF/6-31G level for the triaminotoluene (TAT) molecule interaction with a model clay surface, in particular, a kaolinite-type clay mineral. The latter is characterized by a layer structure that contains three different structure units corresponding to alumina, silica, and an intersection of alumina-silica. According to the obtained results, the physical adsorption of TAT took place both on alumina and silica structure units. In going from silica to alumina-silica units, the two-center adsorption of TAT will result in strong adsorption via formation of a TATH+ species stabilized by two strong H bonds. Different channels of interactions of TAT with kaolinite-type clay surfaces (i.e., one-, two-, and three-center adsorption of TAT, an aromatic six-member ring opening of TAT) and its destruction via breaking the methyl-aromatic or amino-aromatic ring bonds are also discussed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1022047018596
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