Producción Científica Profesorado

A Semiempirical PM6 Study of Some Aminopyrimidine Derivatives and their Interaction with an Iron Surface



Mendoza Huizar, Luis Humberto

2009

A Semiempirical PM6 Study of Some Aminopyrimidine Derivatives and their Interaction with an Iron Surface. L. H. Mendoza-Huizar, C. H. Rios-Reyes, M. E. Palomar-Pardavé. ECS Transactions (2009) Volume 20, pp- 507-517 ISSN: 1938-5862


Abstract


At present work we analyzed at PM6 level, the electronic properties of 2-aminopirimidyne, 2,4-diaminopirimidyne and 2,4,6-triaminopyrimidine corrosion inhibitors. The results indicated that the HOMO's energy and HOMA index may be related with the inhibition efficiency reported for these compounds. The HOMO's energy values and HOMA indexes indicated that the corrosion inhibition efficiency order is 2,4,6-triaminopyrimidine > 2,4-diaminopirimidyne > 2-aminopirimidyne. The less aromatic compounds showed better corrosion inhibition efficiency. The analysis of the adsorption process of aminopirimidynes on an iron surface indicated that the surface reactivity diminishes in function of the number of amine groups presents in the compound. Thus, the 2,4,6-triaminopyrimidine deactivates the iron surface more efficiently than the 2-aminopirimidyne. Also, it was found that the adsorption process may be done through carbon atoms and not exclusively through Nitrogen atoms.



Producto de Investigación




Artículos relacionados

Evaluación de Esteroides Aromáticos como Indicadores de Madurez Térmica en Extractos de Roca

Chemical Reactivity of Atrazine Employing the Fukui Function

ELECTROCHEMICAL STUDY ABOUT ZINC ELECTRODEPOSITION ONTO GCE AND HOPG SUBSTRATES

Cobalt electrodeposition on polycrystalline palladium. Influence of temperature on kinetic parameter...

Quantum chemical study of the electrochemical reduction of the [Co(H2O)6]2+ and [Co(NH3)5(H2O)]2+ io...

Influence of the Crystallinity of the Substrate on Kinetic Parameters of Zinc Electrodeposition Proc...

Morphological and magnetic properties of cobalt nanoclusters electrodeposited onto HOPG

Kinetics of Polypyrrole Films Doped with Sulphate Ions Electrodeposited Over Graphite - Epoxy Resin ...

Copper Electrodeposition On Glassy Carbon And Highly Oriented Pyrolytic Graphite Substrates From Per...

Nucleation and Growth Kinetics of Electrodeposited Sulfate-Doped Polypyrrole: Determination of the D...