TY - JOUR
T1 - Cluster quantum chemical study of triaminotoluene interaction with a model clay surface
AU - Zhanpeisov, N. U.
N1 - Funding Information:
This work was sponsored in part by the Army High Performance Computing Research Center under the auspices of the Department of the Army, Army Research Laboratory cooperative agreement number DAAH04-95-2-0003/contract number DAAH04-95-C-0008, the content of which does not necessarily reflect the position or the policy of the government, and no official endorsement should be inferred, by NSF-EPSCOR grant OSR-9452857, by DoD-EPSCOR grant DAAG 55-98-1-0247, by U.S. Army Environmental Quality Technology Research Program Work Unit BT25-BR-005, and by the contract DACA 39-96-M-2060 from U.S. Army Engineers CEWES-CT. The Mississippi Center for Supercomputing Research is acknowledged for a generous allotment of computer time.
PY - 1999
Y1 - 1999
N2 - 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.
AB - 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.
KW - Hf/6-31g calculations
KW - Model kaolinite-type clay mineral
KW - Triaminotoluene interactions
UR - http://www.scopus.com/inward/record.url?scp=0000233422&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000233422&partnerID=8YFLogxK
U2 - 10.1023/A:1022047018596
DO - 10.1023/A:1022047018596
M3 - Article
AN - SCOPUS:0000233422
VL - 10
SP - 285
EP - 294
JO - Structural Chemistry
JF - Structural Chemistry
SN - 1040-0400
IS - 4
ER -