Cluster quantum chemical study of triaminotoluene interaction with a modelclay surface

This paper presents the results of an ab initio cluster quantum chemical st udy at the HF/6-31G level for the triaminotoluene (TAT) molecule interactio n with a model clay surface, in particular, a kaolinite-type clay mineral. The latter is characterized by a layer structure that contains three differ ent structure units corresponding to alumina, silica, and an intersection o f alumina-silica. According to the obtained results, the physical adsorptio n of TAT took place both on alumina and silica structure units. In going fr om silica to alumina-silica units, the two-center adsorption of TAT will re sult in strong adsorption via formation of a TATH(+) species stabilized by two strong H bonds. Different channels of interactions of TAT with kaolinit e-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 breaki ng the methyl-aromatic or amino-aromatic ring bonds are also discussed.