The discussion of descriptors for the QSAR model and molecular dynamics simulation of benzimidazole derivatives as corrosion inhibitors

Li, Lü; Zhang, Xiuhui; Gong, Shida; Zhao, Hongxia; Bai, Yang; Li, Qianshu; Ji, Lin

doi:10.1016/j.corsci.2015.06.003

Cited by 81 publications

(26 citation statements)

References 49 publications

(93 reference statements)

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“…Moreover, the red (negative) and blue (positive) regions of the ESP map were related to nucleophilic and electrophilic activities, respectively [42] . As evidenced in Figure 17, the red region of AIM was distributed in nitrogen atom.…”

Section: Resultsmentioning

confidence: 90%

1‐Vinyl‐3‐allyl Imidazolium Bromide as a New Corrosion Inhibitor for Carbon Steel in 1 M HCl Solution

Chen

Yang

2020

ChemistrySelect

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The performance of 1-vinyl-3-allyl imidazolium bromide ([VAIM] [Br]) for inhibiting the corrosion of carbon steel in 1 M HCl solution from 298 K to 338 K was assessed. Electrochemical impedance spectroscopy (EIS) measurements proved that the inhibition efficiency (η) of [VAIM][Br] was as high as 95 %, and after immersion of 144 h, η still kept more than 90 %. Polarization curve verified that [VAIM][Br] acted as a mixed-type inhibitor and adsorption of [VAIM][Br] was found to obey Langmuir adsorption isotherm. Molecular dynamic simulations suggested that the addition of vinyl group increased interaction energy between [VAIM] + and (0 0 1) plane of Fe from 43.92 kcal mol À 1 to 71.98 kcal mol À 1. Liquid chromatographymass spectrometry (LC-MS) and UV-vis spectrum demonstrated that [VAIM][Br] and Fe atom can form stable complex (Fe 2 (VAIM) 2 Br 4), which hindered the corrosion of carbon steel.

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Section: Resultsmentioning

confidence: 90%

1‐Vinyl‐3‐allyl Imidazolium Bromide as a New Corrosion Inhibitor for Carbon Steel in 1 M HCl Solution

Chen

Yang

2020

ChemistrySelect

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“…On the basis of the optimized geometries, the calculation of the highest occupied molecular orbital energy (

E_{HOMO}

) and the lowest unoccupied orbital energy (

E_{LUMO}

) and other parameters such as the dipole moment (μ), molecular volume (ν), molecular total energy, and Mulliken charge distribution were performed at the same basis set. In addition, energy gap (Δ E ), global hardness (

η

), global softness (σ), electronegativity (χ), and the fraction of electrons transfer (Δ N ) from the inhibitor to the metal atom were calculated according to the equations below:

Δ E = {italicE}_{LUMO} - {italicE}_{HOMO},

η = \frac{1}{2} ({italicE}_{LUMO} - {italicE}_{HOMO}),

σ = \frac{1}{italicη},

χ = − \frac{1}{2} ({italicE}_{LUMO} + {italicE}_{HOMO}),

normalΔ italicN = \frac{{italicχ}_{Fe} − {italicχ}_{inh}}{2({italicη}_{Fe} + {italicη}_{inh})},

where

χ_{Fe}

and

η_{inh}

were the electronegativity and hardness of iron and inhibitor, respectively. According to the Pearson's electronegativity scale, a value of 7 eV/mol was used for the

...

…”

Section: Experimental Methodsmentioning

confidence: 99%

New surfactants N‐alkyl‐N,N‐dimethyl‐N‐(3‐thienylmethylene)ammonium bromides: Preparation and anticorrosion evaluation

Chen

Jiang

Cheng

et al. 2019

Materials & Corrosion

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A new series of N‐alkyl‐N,N‐dimethyl‐N‐(3‐thienylmethylene)ammonium bromides (designated as NTA‐n, n = 8, 10, 12, 14, and 16) were synthesized. The electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization showed that NTA‐n could protect availably X70 steel from attack of HCl with an inhibition efficiency of about 95%. And the inhibition ability follows the following sequence: NTA‐8 < NTA‐10 < NTA‐12 < NTA‐14 < NTA‐16, suggesting that prolonging alkyl chain may enhance the inhibition capacity of the molecules. Theoretical investigation backs up well the experiment results. The correlation of theoretical calculation with the experiment results illustrated clearly double logarithmic relations between the corrosion current and the computed quantum chemical parameters such as the highest occupied molecular orbital energy ( E HOMO), energy gap (ΔE), molecular volume ( ν), electronegativity ( χ), the total energy of iron crystal with the adsorbed inhibitor molecule ( E total), the interaction energy of Fe (1 0 0) surface and inhibitor molecules ( E inhibitor), while an equation resembling Hammet relation was existed between the corrosion currents and the fraction of electrons transfer (ΔN). These linear correlations suggest the relation of the inhibitor structure with its inhibition activity: long alkyl chain and electron donating groups in NTA‐n will enhance the corrosion efficiency.

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“…A number of articles only refer to the theoretical prediction of the use of benzimidazoles as CIs [48–52]. Quantum chemical calculations, density functional theory (DFT) molecular dynamics simulations and QSAR analyses, were used to research the abilities for being a corrosion inhibitor of a benzimidazole.…”

Section: Benzimidazoles As Corrosion Inhibitors For Other Metalsmentioning

confidence: 99%

“…Roque et al show that applying the DFT theory reveals the formation of an adsorption layer over the metallic surface, due passing of the π density from delocalization region (N 1 =C 2 =N 3 ) through its HOMO orbital to the metal LUMO orbital [50]. Density functional theory (DFT) was successfully applied to describe the structural importance of corrosion inhibitor and its adsorption efficiency on metal surfaces [52].…”

Section: Benzimidazoles As Corrosion Inhibitors For Other Metalsmentioning

confidence: 99%

Recent advances in the use of benzimidazoles as corrosion inhibitors

Marinescu

2019

BMC Chemistry

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BackgroundBenzimidazole, a key heterocycle in therapeutic chemistry, and its derivatives, are recently mentioned in the literature as corrosion inhibitors for steels (CS, MS), pure metals (Fe, Al, Cu, Zn) and alloys. Benzimidazoles are good corrosion inhibitors for extremely aggressive, corrosive acidic media such as 1 M HCl, 1 M HNO3, 1.5 M H2SO4, basic media, 0.1 M NaOH or salt solutions. Benzimidazole derivatives act as mixed type inhibitors, exhibiting stronger inhibitive effect on the cathodic reaction than on the anodic one.ConclusionThese review highlights recent research in the field of benzimidazole compounds that their role as corrosion inhibitors, the structure of the compounds, electrochemical studies, the experimental conditions, the proposed mechanisms as well as the quantum theoretical studies that predict the structure of the compounds with inhibition properties.

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The discussion of descriptors for the QSAR model and molecular dynamics simulation of benzimidazole derivatives as corrosion inhibitors

Cited by 81 publications

References 49 publications

1‐Vinyl‐3‐allyl Imidazolium Bromide as a New Corrosion Inhibitor for Carbon Steel in 1 M HCl Solution

1‐Vinyl‐3‐allyl Imidazolium Bromide as a New Corrosion Inhibitor for Carbon Steel in 1 M HCl Solution

New surfactants N‐alkyl‐N,N‐dimethyl‐N‐(3‐thienylmethylene)ammonium bromides: Preparation and anticorrosion evaluation

Recent advances in the use of benzimidazoles as corrosion inhibitors

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