Cluster Quantum Chemical Study of Triaminotoluene Interaction with a Model Clay Surface Full article
Journal |
Structural Chemistry
ISSN: 1040-0400 , E-ISSN: 1572-9001 |
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Output data | Year: 1999, Volume: 10, Number: 4, Pages: 285-294 Pages count : 10 DOI: 10.1023/A:1022047018596 | ||||||||||
Tags | Hf/6-31g calculations, Model kaolinite-type clay mineral, Triaminotoluene interactions | ||||||||||
Authors |
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Affiliations |
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Funding (4)
1 | National Science Foundation | OSR-9452857 |
2 | United States Army Research Laboratory | DAAH04-95-2-0003/DAAH04-95-C-0008 |
3 | United States Army Corps of Engineers | DACA 39-96-M-2060 |
4 | United States Army Corps of Engineers |
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.
Cite:
Zhanpeisov N.U.
, Adams J.W.
, Larson S.L.
, Weiss Jr. C.A.
, Zhanpeisova B.Z.
, Leszczynska D.
, Leszczynski J.
Cluster Quantum Chemical Study of Triaminotoluene Interaction with a Model Clay Surface
Structural Chemistry. 1999. V.10. N4. P.285-294. DOI: 10.1023/A:1022047018596 WOS Scopus РИНЦ
Cluster Quantum Chemical Study of Triaminotoluene Interaction with a Model Clay Surface
Structural Chemistry. 1999. V.10. N4. P.285-294. DOI: 10.1023/A:1022047018596 WOS Scopus РИНЦ
Dates:
Submitted: | Aug 24, 1998 |
Accepted: | Jan 14, 1999 |
Published print: | Aug 1, 1999 |
Identifiers:
Web of science | WOS:000082397000003 |
Scopus | 2-s2.0-0000233422 |
Elibrary | 27936373 |
Chemical Abstracts | 1999:580477 |
Chemical Abstracts (print) | 131:299169 |
OpenAlex | W206157486 |