Theoretical studies of the effect of structural parameters on the inhibition efficiencies of mercapto-1,2,4-triazoline derivatives

Awad, Mohamed K.; Mahgoub, F. M.; El-iskandarani, M.M

doi:10.1016/s0166-1280(00)00437-1

Cited by 43 publications

(12 citation statements)

References 14 publications

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“…In the ASED-MO method the atom superposition energy is calculated from actual atomic densities and the electron delocalization is approximated as the change in the total one-electron valence orbital energy obtained by using a modified extended H€ uckel Hamiltonian [24]. More details about the theory are given in our previous paper [21]. The ASED-MO theory has been applied in numerous diverse studies of molecular structures, reaction mechanisms and electronic and vibrational properties (for recent papers, see [25][26][27][28][29][30]).…”

Section: Theoretical Methodsmentioning

confidence: 99%

“…The acceleration of corrosion at a higher concentration of TU is explained in several different papers [17][18][19][20], but no clear explanation is given. In previous work [21], we used semiempirical calculations to investigate the effect of structural parameters on the inhibition efficiencies of mercapto-1,2,4-triazoline derivatives. In our continuing efforts to understand the factors affecting the inhibition efficiency of a series of S-and N-containing substances, which have several centers of adsorption at the metal surface, the results of work on TU derivatives are presented here.…”

Section: Introductionmentioning

confidence: 99%

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Semiempirical investigation of the inhibition efficiency of thiourea derivatives as corrosion inhibitors

Awad

2004

Journal of Electroanalytical Chemistry

104

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Section: Theoretical Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Semiempirical investigation of the inhibition efficiency of thiourea derivatives as corrosion inhibitors

Awad

2004

Journal of Electroanalytical Chemistry

104

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“…In agreement with the DFT, the energy of the fundamental state of polyelectronic systems can be expressed through the total electronic density, and in fact the use of the electronic density instead of the wave function for the calculation of the energy constitutes the fundamental base of DFT [56]. Several quantum chemical methods and molecular modeling techniques have been performed to correlate the inhibition efficiency of the inhibitors with their molecular properties [16,41,[57][58][59][60][61][62][63]. The reactive ability of the inhibitor is closely linked to their frontier molecular orbitals (FMOs), including highest occupied molecular orbital, HOMO, and lowest unoccupied molecular orbital, LUMO, and the other parameters such as hardness and softness, and so forth.…”

Section: Theoretical Detailsmentioning

confidence: 99%

Copper Corrosion Inhibition in 1 M HNO3 by Two Benzimidazole Derivatives

Niamien

Kouassi

Trokourey

et al. 2012

ISRN Materials Science

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Corrosion behavior of copper in 1 M nitric acid containing either 2-mercaptobenzimidazole (MBI) or 2-thiomethylbenzimidazole (TMBI) was investigated experimentally and theoretically via weight loss method and quantum chemical approaches. It was found that the two compounds exhibit a very good performance as inhibitors for copper corrosion in the studied medium. Results show that the inhibition efficiencies increase with increasing temperature and increasing concentration of the inhibitors. It has been found that the studied compounds adsorb onto copper according to the modified Langmuir adsorption isotherm and the kinetic/thermodynamic isotherm of El-Awady. The thermodynamic adsorption parameters and kinetic corrosion parameters were determined and analyzed; on the bases of these parameters both physisorption and chemisorption were suggested for the studied compounds. Furthermore, the quantum chemical properties/descriptors most relevant to their potential action as corrosion inhibitors have been calculated. They include E HOMO , E LUMO , energy gap (ΔE), dipole moment (μ), hardness (η), softness (σ), the fractions of electrons transferred (ΔN), electrophilicity index (ω), and the total energy change (ΔE T ). The theoretical results were found to be consistent with the experimental data reported.

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“…Most of the effective organic compounds bearing heteroatoms with high electron density such as phosphorus, sulfur, nitrogen, oxygen, which are considered as adsorption centers, are effective inhibitors for the corrosion of metals [5]- [8]. In recent years, the efficiency of thiosemicarbazones compounds as organic corrosion inhibitors has been studied in a widely range [9]- [15].…”

Section: Introductionmentioning

confidence: 99%

Investigate the Corrosion Inhibition of Mild Steel in Sulfuric Acid Solution by Thiosemicarbazide

Mahgoub¹,

Al-Rashdi²

2016

OJPC

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Corrosion inhibition of mild steel in 0.5 mol/L H2SO4 was investigated in the absence and presence of different concentrations of thiosemicarbazide. The inhibition efficiency of thiosemicarbazide was studied by electrochemical impedance methods, potentiodynamic polarization and scanning electron microscopy at different inhibitor concentrations. Inhibition efficiency, corrosion rate and surface coverage were evaluated at different concentrations of thiosemicarbazide. Electrochemical impedance plots indicated that the presence of the inhibitors increased the charge transfer resistance of the corrosion process, increasing the inhibition efficiency. Polarization curves showed that this compound acted as mixed type inhibitor. The results of the investigation showed that this compound had good inhibiting properties for mild steel corrosion in 0.5 M sulfuric acid. The adsorption isotherm studies showed that Thiosemicarbazide adsorbed chemisorbed and formed a stable surface complex on the mild steel surface. And Langmuir obeyed the adsorption isotherm. Scanning electron microscopy analysis shows that, the surface morphology of the polished mild steel in the presence of thiosemicarbazide as inhibitor is smoother surface as compared with polished mild steel specimen in the absence of inhibitor.

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Theoretical studies of the effect of structural parameters on the inhibition efficiencies of mercapto-1,2,4-triazoline derivatives

Cited by 43 publications

References 14 publications

Semiempirical investigation of the inhibition efficiency of thiourea derivatives as corrosion inhibitors

Semiempirical investigation of the inhibition efficiency of thiourea derivatives as corrosion inhibitors

Copper Corrosion Inhibition in 1 M HNO3 by Two Benzimidazole Derivatives

Investigate the Corrosion Inhibition of Mild Steel in Sulfuric Acid Solution by Thiosemicarbazide

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