Producción Científica Profesorado

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

Camacho Mendoza, Rosa Luz


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


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 and crystal structures of cis-palladium(II) and cis-platinum(II) complexes containing dipy...

Mild Oxidation of C?C Bonds of Benzoiridacycles

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

Study on the intramolecular transannular chalcogentin interactions in dithiastannecine compounds.

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

Ni(II) and Pd(II) organometallic and coordination complexes with a new tridentate N,N,O-donor ligand...

Structural Studies by NMR and X-Ray Crystallography of N-(p-Toluenesulfonyl)-Amino Acids

Hypervalence in germanium compounds containing the tetracylic moiety {S(C6H3S)2O}Ge via OGe transann...

Synthesis and crystal structure of the N-8-(diphenyl-hydroxy-2-aminomethylpyridine)borane

Structural differences in eight- and ten-membered heterocyclic tin compounds displaying transannular...