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

Efecto de la composición del soporte sobre las estructuras superficiales de óxidos de níquel y molib...

Potentiometric behavior of graphite-epoxy electrochemical transducers towards anions, cations and pH...

Cobalt electrodeposition onto highly oriented pyrolytic graphite (HOPG) electrode from ammonium sulf...

Chemical Reactivity of Atrazine Employing the Fukui Function

Influence of the Cation Nature of the Sulphate Salt on the Electrochemical Synthesis of Sulfate-Dope...

Analysis of the experimental pressuretemperature behavior in the isotropicnematic phase transition f...

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

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

A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on th...

Nucleation and growth of cobalt onto different substrates: Part I. Underpotential deposition onto a ...