DFT theoretical study of 7-R-3methylquinoxalin-2(1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid

Adnani, Zineb El; Mcharfi, Mohammed; Sfaira, M.; Benzakour, M.; Benjelloun, Adil Touimi; Touhami, M. Ebn

doi:10.1016/j.corsci.2012.11.020

Cited by 262 publications

(88 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

Section: Introductionmentioning

confidence: 99%

“…In fact, heterocyclic compounds containing nitrogen, oxygen sulfur, and phosphorous have been extensively reported for their effectiveness in this field. 2,4,[12][13][14][15][16][17][18][19][20][21][22][23][24][25] Such important characteristic contributes to the adsorption phenomena on the metal surface 15 and organic molecules containing functional groups showed to be efficient corrosion inhibitors, such as amino group which act as inhibitor on metal surfaces. On the other hand, molecular solubility and degradation aspects also must be taken into account.…”

Section: Introductionmentioning

confidence: 99%

“…[1][2][3][4][5] Mild steels have been extensively employed in many industrial fields due to their interesting properties, easy fabrication and low cost. 6 However, they are sensitive to corrosion phenomenon, and become an environmental problem.…”

Section: Introductionmentioning

confidence: 99%

“…26 Quinoxaline (benzopyrazine) derivatives are extensively reported in literature due some relevant application such as: biological effects, 27 advanced luminescent and material property, 28 as well as corrosion inhibitors. 2,4,[20][21][22][23][24][25] Relative to this latter application, Figure 1 shows examples of quinoxaline derivatives found as good corrosion inhibitors on mild steel.The aim of this study is to report the inhibitory ability of the compound 2-(2,3-dihydro-[1,4] oxazino[2,3-b]quinoxalin-4-yl) ethanol (OAQX) against corrosion of AISI 1018 mild steel, in saline conditions. The benzopyrazine OAQX derivative (Figure 1) was chosen because it is structurally suitable on the referred purpose due to the different Lewis basic sites which could strongly coordinate with metallic materials.…”

mentioning

confidence: 99%

“…In addition, a theoretical study was performed in attempt to give support to the observed experimental data and corroborate to the computational calculations importance since it has been used as a relevant tool in the corrosion field. 2,4,20,23,25 Specifically, OAQX was theoretically investigated for its optimized geometry, electronic density aspects, HOMO-LUMO energy gap and binding energy. …”

mentioning

confidence: 99%

See 4 more Smart Citations

Experimental and Theoretical Analysis of an Oxazinoquinoxaline Derivative for Corrosion Inhibition of Aisi 1018 Steel

et al. 2017

View full text Add to dashboard Cite

The inhibitory ability of an oxazinoquinoxaline derivative (OAQX) against the corrosion of AISI 1018 mild steel induced by aqueous 0.6 mol L -1 NaCl solution is herein evaluated. Linear polarization resistance studies showed the inhibitory efficiency of OAQX varying from 62.75% to 75.93% with OAQX concentration ranged from 0.259 x 10 -4 mol L -1 to 3.243 x 10 -4 mol L -1 . Aiming at to investigate the Tafel curves on the OAQX electrochemical behavior at saline (0.6 mol L -1 NaCl) aqueous media the linear Tafel segments of anodic and cathodic curves were extrapolated to the intersection point which afforded corrosion potential (E corr ) and corrosion current density (i corr ) data. By applying Tafel approach the efficiency of OAQX ranges from 55.30% to 87.60%. In both analysis Langmuir isotherm lead to optimized adsorption parameter. The adsorption mechanism of OAQX is proposed from FTIR experiments and quantum calculations. The theoretical employed method is hybrid B3LYP combined with 6-311++G(d,p). Theoretical results showed OAQX as a promising inhibitor that form a stable protective metal-ligand film on metal surfaces, and differs from several heterocyclic compounds due to its solubility in small amount of DMSO (0.627 x 10 -4 mol L -1 ) which is resistant to a saline aqueous media (0.6 mol L -1 NaCl).Keywords: oxazinoquinoxaline derivative; corrosion inhibitor; linear polarization resistance; FTIR analysis; modeling studies. INTRODUÇÃOCorrosion is one of the main problems found in several industrial processes since it leads to material failure and this damage cause several consequences, including pollution, risks of accidents and financial losses. [1][2][3][4][5] Mild steels have been extensively employed in many industrial fields due to their interesting properties, easy fabrication and low cost. 6 However, they are sensitive to corrosion phenomenon, and become an environmental problem. In this sense, it is important to focuses on the demand for fossil fuels from which a major application of mild steels arrives from their use in the petroleum industry. Since the largest oil sources are located underground in oceans and seas, corrosion of these materials by saline conditions has been attracting considerable attention. [7][8][9][10] The addition of a corrosion inhibitor in the corrosive medium is one of the most common approaches to control corrosion process. 11 In this context, since mild steels are basically composed of metallic atoms (iron, manganese, copper, among others) the choice of a corrosion inhibitor especially comes from its electron donation ability or electrostatic interaction. The chemical structure of organic compounds contain elements like oxygen, sulfur, nitrogen as well as π bonds, which shows high electron density. In fact, heterocyclic compounds containing nitrogen, oxygen sulfur, and phosphorous have been extensively reported for their effectiveness in this field. 2,4,[12][13][14][15][16][17][18][19][20][21][22][23][24][25] Such important characteristic contributes to the adsorption phenom...

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

See 3 more Smart Citations

Experimental and Theoretical Analysis of an Oxazinoquinoxaline Derivative for Corrosion Inhibition of Aisi 1018 Steel

et al. 2017

View full text Add to dashboard Cite

show abstract

Experimental and Computational Methods of Corrosion AssessmentRecent Updates on Concluding Remarks

Saraswat¹,

Sarkar²,

Yadav³

2023

Grafted Biopolymers as Corrosion Inhibitors

View full text Add to dashboard Cite

Electrochemical synthesis for new thiosemicarbazide complexes, spectroscopy, cyclic voltammetry, structural properties, and in silico study

Refat

El‐Metwaly

Yamany

et al. 2020

Applied Organom Chemis

View full text Add to dashboard Cite

A new thiosemicarbazide derivative ligand (HDCTS) was prepared from the reaction between 2,4-dinitrophenylhydrazine and 4-chlorophenyl isothiocyanate. Co(II) and Cu(II) complexes were synthesized from HDCTS derivative by electrochemical method to reach preferable yield in a safe environment. The new complexes as well as the original ligand were fully characterized to establish their chemical formulae. The spectral (infrared, Raman, mass, and ultraviolet-visible), analytical (elemental, thermogravimetric analysis [TGA], and cyclic voltammetry), and conformational techniques were implemented for characterization. According to spectral data and magnetic moments, the octahedral arrangement was proposed around metals through mono-negative bidentate mode of bonding. TGA discriminates and quantitatively evaluates the presence of water molecules within two complexes. Electrochemical study was interested for all new compounds and suggests the electrode couples to be close for quasi-reversible behavior. Elaborated conformational study was displayed to extract significant characteristics, which assert firstly on the mode of bonding inside the complexes. The perfect distribution of NH and CS groups inside the optimized structures facilitates their coordination as spectrally proposed. Crystal explorer program was used to investigate the degree of contact between molecules inside crystal packing systems. Effective contribution in surface contact feature was noticed from O and Cl atoms. A certified in silico study concerning the docking feature of new compounds against effective proteins in allergy and inflammation diseases was done. According to data exported, a promising anti-allergic or anti-inflammatory efficiency is expected strongly from Cu(II)-DCTS complex.

show abstract

DFT theoretical study of 7-R-3methylquinoxalin-2(1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid

Cited by 262 publications

References 28 publications

Experimental and Theoretical Analysis of an Oxazinoquinoxaline Derivative for Corrosion Inhibition of Aisi 1018 Steel

Experimental and Theoretical Analysis of an Oxazinoquinoxaline Derivative for Corrosion Inhibition of Aisi 1018 Steel

Experimental and Computational Methods of Corrosion AssessmentRecent Updates on Concluding Remarks

Electrochemical synthesis for new thiosemicarbazide complexes, spectroscopy, cyclic voltammetry, structural properties, and in silico study

Contact Info

Product

Resources

About