CHIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of potentially organic corrosion inhibitors

The problem of the corrosion in metals causes considerable loss in money, as in time and materials. In countries like Mexico, with an important oil structure, this generates several disadvantages in the phase of extraction, as well as in those of transport, refinement and distribution. This is why t...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 2004-07, Vol.681 (1), p.83-88
Main Authors: Rodrı́guez-Valdez, Luz Marı́a, Martı́nez-Villafañe, Alberto, Glossman-Mitnik, Daniel
Format: Article
Language:English
Subjects:
Corrosion inhibitors
DFT
Infrared spectrum
Molecular structure
Thiatriazoles
Ultraviolet spectrum
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Summary:The problem of the corrosion in metals causes considerable loss in money, as in time and materials. In countries like Mexico, with an important oil structure, this generates several disadvantages in the phase of extraction, as well as in those of transport, refinement and distribution. This is why the development of substances that allow to reduce or eliminate this kind of problems is of extreme importance. In this work, we make use of a new model chemistry within Density Functional Theory, which is called CHIH-DFT, to calculate the molecular structure of 4-amino-1,2,3,5-thiatriazole (4AT) and 5-amino-1,2,3,4-thiatriazole (5AT), as well to predict their infrared (IR) and ultraviolet (UV–Vis) spectra. The predicted results could be useful as a guide for designing new organic corrosion inhibitors.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2004.04.058