Producción Científica Profesorado

Density Functional Theory and Electrochemical Studies: Structure?Efficiency Relationship on Corrosion Inhibition



Cruz Borbolla, Julian

2015

Rosa L. Camacho-Mendoza, Evelin Gutiérrez-Moreno, Edmundo Guzmán-Percástegui, Eliazar Aquino-Torres, Julián Cruz-Borbolla, José A. Rodríguez-Ávila, José G. Alvarado-Rodríguez, Oscar Olvera-Neria, Pandiyan Thangarasu, José L. Medina-Franco, J. Chem. Inf. Model., 2015, 55 (11), pp 2391?2402DOI: 10.1021/acs.jcim.5b00385


Abstract


The relationship between structure and corrosion inhibition of a series of 30 imidazol, benzimidazol, and pyridine derivatives has been established through the investigation of quantum descriptors calculated with PBE/6-311++G**. A quantitative structure?property relationship model was obtained by examination of these descriptors using a genetic functional approximation method based on a multiple linear regression analysis. Our results indicate that the efficiency of corrosion inhibitors is strongly associated with aromaticity, electron donor ability, and molecular volume descriptors. In order to calibrate and validate the proposed model, we performed electrochemical impedance spectroscopy (EIS) studies on imidazole, 2-methylimidazole, benzimidazole, 2-chloromethylbenzimidazole, pyridine, and 2-aminopyridine compounds. The experimental values for efficiency of corrosion inhibition are in good agreement with the estimated values obtained by our model, thus confirming that our approach represents a promising and suitable tool to predict the inhibition of corrosion attributes of nitrogen containing heterocyclic compounds. The adsorption behavior of imidazole or benzimidazole heterocyclic molecules on the Fe(110) surface was also studied to elucidate the inhibition mechanism; the aromaticity played an important role in the adsorbate?surface complex.



Producto de Investigación




Artículos relacionados

Synthesis, characterization, and crystal structures of n-alkyldiorganodithiophosphates RS2P(OC6H4)2

Pentacoordination at Germanium by Transannular Bonding of Sulfur or Oxygen in an Eight-Membered Ring...

Five-membered ring chelate complexes of Ni(II), Pd(II) and Pt(II) derived of di-(2-pyridyl)-N-ethyli...

Pentacoordination at antimony in dibenzostibocines via DSb transannular interactions (D = O, S): A s...

Synthesis, characterization and crystal structures of organolead dithiolate compounds displaying tra...

cis-Palladium(II) complexes of derivatives of di-(2-pyridyl)methane: Study of the influence of the b...

Study of the D?Sb (D = O, S) Transannular Interaction in Sb-Monohalogenated Dibenzostibocines ? An E...

Hypervalence at tin(IV) by transannular bonding of sulfur in an eight-membered ring: The case of dib...

Pyrite?Arsenopyrite Galvanic Interaction and Electrochemical Reactivity

Synthesis, Characterisation and Properties of As-Monohalogenated Dibenzoarsocines S(C6H4S)2AsHal (Ha...