Theoretical elucidation on the inhibition mechanism of pyridine–pyrazole compound: A Hartree Fock study

Ma, Hongfang; Chen, Shenhao; Liu, Zhibao; Sun, Yan‐Qiong

doi:10.1016/j.theochem.2006.06.044

Cited by 74 publications

(31 citation statements)

References 22 publications

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“…Thus, the treatment of the frontier molecular orbitals separately from the other orbitals is based on the general principles governing the nature of chemical reactions. It has been proved that the higher the HOMO energy (E HOMO ) level of the inhibitor is, the greater is the ease of offering electrons to the unoccupied d orbital of metallic iron and the greater is the inhibition efficiency of the inhibitor for iron [20][21][22][23][24][25][26]. The values of E HOMO , E LUMO , DE LUMO-HOMO energy gap and the dipole moment (l) are shown in Table 5.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

“…It has been proved that the lower the LUMO energy (E LUMO ) level is, the easier is the acceptance of electrons of the d orbital of metallic iron [20][21][22][23][24][25][26]. The E LUMO decreased in the following order: 4-HQ \ 3-ATA \ 3-ATA-Q.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

“…The values of E int are all negative, which means that the adsorption can occur spontaneously. The lower the value of E int , the more stable the formed complex is, and the compound has a higher inhibition efficiency [24,31]. A comparison of the energies of the two compounds studied (Table 7) reveals that 3-ATA-Q is a better corrosion Table 6 Calculated net atomic charges of the inhibitor compounds …”

Section: Theoretical Calculationsmentioning

confidence: 99%

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Experimental and theoretical study of the effect of some heterocyclic compounds on the corrosion of low carbon steel in 3.5% NaCl medium

Şahin¹,

et al. 2008

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The efficiency of three heterocyclic compounds, 3-amino-1,2,4-triazole, 4-hydroxy-2H-1-benzopyran-2-one and 4-hydroxy-3-(1H-1,2,4-triazole-3-ylazo)-2H-1-benzopyran-2-one (abbreviated 3-ATA, 4-HQ and 3-ATA-Q, respectively) as steel corrosion inhibitors in 3.5% NaCl has been investigated by Tafel extrapolation and linear polarization methods. Corrosion parameters and adsorption isotherms were determined from current-potential curves. It was found that inhibition efficiencies (g%) and surface coverage (h) increase with an increase in the concentration of 3-ATA and 3-ATA-Q. However, 4-HQ accelerates the corrosion rate as its concentration increases. The adsorption of 3-ATA and 3-ATA-Q on the steel surface obey Langmuir isotherm. A clear correlation was found between corrosion inhibition efficiency and theoretical parameters obtained by the density functional B3LYP/6-31g(d) method. The experimental results are supported by the theoretical data.

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Section: Theoretical Calculationsmentioning

confidence: 99%

Section: Theoretical Calculationsmentioning

confidence: 99%

Section: Theoretical Calculationsmentioning

confidence: 99%

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Experimental and theoretical study of the effect of some heterocyclic compounds on the corrosion of low carbon steel in 3.5% NaCl medium

Şahin¹,

et al. 2008

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“…The reactive ability of the inhibitor is closely linked to their frontier molecular orbitals (MO), including highest occupied molecular orbital, HOMO, and lowest unoccupied molecular orbital, LUMO, and the other parameters such as hardness and softness. Quantum chemical studies have been successfully performed to link the corrosion inhibition efficiency with molecular orbitals (MO) energy levels for some kinds of organic compounds, e.g., amides [30,31], amino acids and hydroxy carboxylic acids [32], pyridine-pyrazole compound [33], sulfonamides [34] to mention but a few. Abdallah [35] has studied the corrosion inhibition efficiency of four rhodanine azosulpha drugs (5-sulfadiazineazo-3-phenyl-2-thioxo-4-thiazolidinone, 5-sulfamethazineazo-3-phenyl-2-thioxo-4-thiazolidinone, 5-sulfadimethoxineazo-3-phenyl-2-thioxo-4-thiazolidinone, 5-sulfamethoxazoleazo-3-phenyl-2-thioxo-4-thiazolidinone) on 314 stainless steel in 1.0 M HCl solutions using both weight loss and potentiostatic polarization techniques and found that the compounds reduced the corrosion of mild steel but from our laboratories we have recently investigated the correlation between the inhibition efficiency and molecular structure of these sulfa drugs compounds by using theoretical methods.…”

Section: Introductionmentioning

confidence: 99%

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Ebenso

Arslan

Kandemi̇rlı

et al. 2010

Int J of Quantum Chemistry

149

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Density functional theory (DFT) at the B3LYP/6-31G (d,p) and BP86/ CEP-31G* basis set levels and ab initio calculations using the RHF/6-31G (d,p) methods were performed on four sulfonamides (namely sulfaacetamide (SAM), sulfapyridine (SPY), sulfamerazine (SMR), and sulfathiazole (STI)) used as corrosion inhibitors for mild steel in acidic medium to determine the relationship between molecular structure and their inhibition efficiencies (%IE). The order of inhibition efficiency obtained was SMR > SPY > STI > SAM which corresponded with the order of most of the calculated quantum chemical parameters namely E HOMO (highest occupied molecular orbital energy), E LUMO (lowest unoccupied molecular orbital energy), the energy gap (DE), the Mulliken charges on the C, O, N, S atoms, hardness (g), softness (S), polarizability (a), dipole moment (l), total energy change (DE T ), electrophilicity (x), electron affinity (A), ionization potential (I), the absolute electronegativity (v), and the fraction of electrons transferred (DN). Quantitative structure activity relationship (QSAR) approach has been used and a correlation of the composite index of some of the quantum chemical parameters was performed to characterize the inhibition performance of the sulfonamides studied. The results showed that the %IE of the sulfonamides was closely related to some of the quantum chemical parameters but with varying degrees/order. The calculated %IE of the sulfonamides studied was found to be close to their experimental corrosion inhibition efficiencies. The experimental data obtained fits the Langmuir adsorption isotherm. The negative sign of the E HOMO values and other thermodynamic parameters obtained indicates that the data obtained supports physical adsorption mechanism.

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“…Smaller the value of ΔE of an inhibitor, higher is the inhibition efficiency of that inhibitor. It has been reported that, large values of the dipole moment will enhance corrosion inhibition [26][27][28] .…”

Section: Quantum Mechanical Studiesmentioning

confidence: 99%

The Influence of Macro thiourea Derivative on the Corrosion of Mild Steel in Marine Environment

Karthikeyan¹,

Jeeva²,

Hu³

et al. 2012

Orientjchem.

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The influence of 1-O-Tolyl-3,3 diethyl thiourea (TDETU) on corrosion of mild steel in marine water (5% NaCl) has been studied using weight loss measurements and various electrochemical techniques. The compound inhibited the steel corrosion in salt water. Potentiodynamic polarization studies clearly indicated that TDETU behaved as a cathodic inhibitor. Electrochemical impedance spectroscopy was used to investigate the mechanism of corrosion inhibition. A chemdraw 3D simulation technique used to run the quantum mechanical analysis and established correlation's between different types of descriptors and measured corrosion inhibition efficiency for the compound. The use of this method substantiates the inhibition efficiencies of the compounds determined by electrochemical methods. AFM studies confirmed that the adsorption of the inhibitor reduces surface roughness on mild steel.

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Theoretical elucidation on the inhibition mechanism of pyridine–pyrazole compound: A Hartree Fock study

Cited by 74 publications

References 22 publications

Experimental and theoretical study of the effect of some heterocyclic compounds on the corrosion of low carbon steel in 3.5% NaCl medium

Experimental and theoretical study of the effect of some heterocyclic compounds on the corrosion of low carbon steel in 3.5% NaCl medium

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

The Influence of Macro thiourea Derivative on the Corrosion of Mild Steel in Marine Environment

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