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 and Relative Stability of a Series of Compounds of Type [Fe(II)(bztpen)X]+, Where bztpen =...

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

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

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

Six-membered ring chelate complexes of Pd(II) and Pt(II) derived from di-(2-pyridyl)pyrimidin-2-ylsu...

Synthesis and Crystal Structure of [Te{S(C6H3S)2O}]: A Tetracyclic Tellurium(II) Compound Displaying...

Synthesis and Spectroelectrochemical Studies of Mixed Heteroleptic Chelate Complexes of Ruthenium(II...

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

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

Study on the intramolecular transannular chalcogentin interactions in dithiastannecine compounds.