Cluster quantum chemical study of triaminotoluene interaction with a model clay surface

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13 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)285-294
Number of pages10
JournalStructural Chemistry
Volume10
Issue number4
DOIs
Publication statusPublished - 1999 Jan 1
Externally publishedYes

Keywords

  • Hf/6-31g calculations
  • Model kaolinite-type clay mineral
  • Triaminotoluene interactions

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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