LKP Model of the Inhibition Mechanism of Thiourea Compounds

Lukovits, István; Pálfi, K.; Bakó, Imre; Kálmán, E.

doi:10.5006/1.3290275

Cited by 145 publications

(44 citation statements)

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“…Although both S and log P were found to yield positive correlation coefficients when used as an independent variable in equation (4), the coefficient of log P is negative in equation (9) because of the interrelatedness between S and log P.…”

Section: Resultsmentioning

confidence: 99%

“…E was expanded in terms of A. The results indicated that the systematic deviation from the idea1 (45") straight line [9] disappears if the Langmuir isotherm was replaced by our "polynomial model" and the error sum of squares was about 60% of that obtained with the model based on the Langmuir isotherm.…”

Section: Introductionmentioning

confidence: 99%

“…In a recent study [9] inhibition efficiencies of thiourea derivatives were investigated in terms of molecular parameters, assuming that the amount of inhibitor molecules adsorbed on the metal surface can be estimated by using the Langmuir adsorption isotherm. The adsorption constant was determined a posteriori by using a non-linear regression (curvefitting) technique, and it is an average of the different constants related to various crystalline faces and oxidation products on the surface.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Polynomial model of the inhibition mechanism of thiourea derivatives

Lukovits

Bakó

Shaban

et al. 1998

Electrochimica Acta

112

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Polynomial model of the inhibition mechanism of thiourea derivatives

Lukovits

Bakó

Shaban

et al. 1998

Electrochimica Acta

112

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show abstract

“…This model utilized here is based on the Langmuir adsorption isotherm. Adsorption or coverage of the surface of the metal by the inhibitor is the major reason for inhibition of corrosion [47]. Bearing this concept, the surface of the metal covered is related as θi ≈ Ei.…”

Section: Resultsmentioning

confidence: 99%

Corrosion Behaviour of Some Phenyl Thiazole by Multiple Linear Regression Technique

Shanthi¹,

Karunakaran²

2017

Asian J. Chem.

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Density functional theory methods B3LYP/6-31G(d,p) and PBE0/6-31G(d,p) were utilized and ab inito calculations were performed in RHF/3-21G(d,p) levels on the inhibitive effect of corrosion of four phenyl thiazole compounds namely amino phenylthiazole (APT), cinnamalidine aminophenylthiazole (CAPT), 2-salicylidine aminophenylthiazole (SAPT) and 2-vanilidine-amino-4-phenylthiazole (VAPT) on mild steel surface. The order of inhibition efficiency was found to be CAPT > VAPT > SAPT > APT. Most of the quantum chemical parameters used show agreement with this trend and the experimental and the calculated inhibition efficiency showed a good correlation.

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“…This may play a major role in increasing molecular adsorption to the metal surface due to the π-electron delocalization extending over the aromatic ring, the C=C, and C=O or C=N double bonds in 4 and in 14, respectively. Although a number of satisfactory correlations [48][49][50][51][52][53][54][55][56][57] have been reported for the inhibition efficiency of various inhibitors and selected quantum chemical parameters, no simple relation or direct trend relationship can be derived for such classes of inhibitors. A non-linear regression analysis was used to correlate quantum chemical parameters (E HOMO , E LUMO , µ, TE), LSER (Vi, π*) and inhibitor concentrations (C i ) with the experimental inhibition efficiencies obtained by weight loss methods for compounds 1-18.…”

Section: Methods Of Calculationsmentioning

confidence: 99%

Corrosion inhibitors part 31 : quantum chemical studies on the efficiencies of some aromatic hydrazides and Schiff bases as corrosion inhibitors of steel in acidic medium

Ashry¹,

Nemr²,

Esawy³

et al. 2006

Arkivoc

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A quantum chemical study of the efficiency of some o-, m-, and p-substituted benzohydrazides, cinnamohydrazide, and Schiff bases derived from salcylaldehyde with o-substituted anilines, psubstituted benzaldehydes with 2-aminopyridine and 2-aminopyrimidine, benzaldehyde and cinnamaldehyde with p-phenylenediamine as corrosion inhibitors of steel in the presence of 1M HCl is presented. The AM1, PM3, MINDO/3 and MNDO semi-empirical SCF molecular orbital methods were used. A possible correlation between corrosion inhibition efficiencies and structural properties was searched to reduce the number of compounds to be selected for testing from a library of compounds. Quantum parameters, total negative charge (TNC) on the molecule, energy of highest occupied molecular orbital (E HOMO ), energy of lowest unoccupied molecular orbital (E LUMO ), dipole moment (µ), total energy (TE), and linear solvation energy terms, molecular volume (Vi) and dipolar-polarization (π*) were correlated to corrosion inhibition efficiency of the studied compounds. The results were used to predict the corrosion inhibition of some related aromatic hydrazide derivatives with correlation coefficient r > 0.96.

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LKP Model of the Inhibition Mechanism of Thiourea Compounds

Cited by 145 publications

References 0 publications

Polynomial model of the inhibition mechanism of thiourea derivatives

Polynomial model of the inhibition mechanism of thiourea derivatives

Corrosion Behaviour of Some Phenyl Thiazole by Multiple Linear Regression Technique

Corrosion inhibitors part 31 : quantum chemical studies on the efficiencies of some aromatic hydrazides and Schiff bases as corrosion inhibitors of steel in acidic medium

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