Polynomial model of the inhibition mechanism of thiourea derivatives

Lukovits, István; Bakó, Imre; Shaban, Abdul; Kálmán, E.

doi:10.1016/s0013-4686(97)00241-7

Cited by 112 publications

(41 citation statements)

References 10 publications

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“…The derived equations are used to predict %IE from the concentrations of the inhibitors and to provide theoretical explanations for the effects of different variables studied [53,54]. In the present work, two models were tested; the linear model and the non-linear models proposed by Lukovits et al for the study of interactions of corrosion inhibitors with metal surface in acidic solutions [53,54]. However, only the linear model produced the best correlation results between experimental and theoretical data.…”

Section: Quantitative Structure Activity Relationship (Qsar)mentioning

confidence: 94%

“…A correlation between quantum chemical parameters and the observed %IE is studied by means of quantitative structure activity relationship (QSAR) approach in which relevant mathematical equations are used to relate the quantum chemical parameters to the observed inhibition efficiency of an inhibitor. The derived equations are used to predict %IE from the concentrations of the inhibitors and to provide theoretical explanations for the effects of different variables studied [53,54]. In the present work, two models were tested; the linear model and the non-linear models proposed by Lukovits et al for the study of interactions of corrosion inhibitors with metal surface in acidic solutions [53,54].…”

Section: Quantitative Structure Activity Relationship (Qsar)mentioning

confidence: 99%

“…The QSAR is versatile because it can be used to generate empirical equations comprising multiple inter-related quantum chemically derived molecular and/or electronic parameters that might be contributing to the efficiency of the studied corrosion inhibitors. The quantum chemical parameters of the studied molecules were fitted into both the linear and non-linear forms of the QSAR equations proposed by Lukovits et al and the best equations were selected based on the correlation coefficient (R 2 ) and sum of squared error (SSE) values [53,63]. The QSAR plots and the corresponding equations were derived with the aid of the XLSTAT program [64].…”

Section: Quantum Chemical Studies and Quantitative Structure Activitymentioning

confidence: 99%

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Some Phthalocyanine and Naphthalocyanine Derivatives as Corrosion Inhibitors for Aluminium in Acidic Medium: Experimental, Quantum Chemical Calculations, QSAR Studies and Synergistic Effect of Iodide Ions

et al. 2015

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Abstract:The effects of seven macrocyclic compounds comprising four phthalocyanines (Pcs) namely 1,4,8,11,15,18,22,2,3,9,10,16,17,23,2,9,16, and 29H,31H-phthalocyanine (Pc4), and three naphthalocyanines namely 5,9,14,18,23,27,32,2,11,20, properties of the compounds were also investigated. All the studied compounds showed appreciable inhibition efficiencies, which decrease with increasing temperature from 30 °C to 70 °C. At each concentration of the inhibitor, addition of 0.1% KI increased the inhibition efficiency compared to the absence of KI indicating the occurrence of synergistic interactions between the studied molecules and I − ions. From the potentiodynamic polarization studies, the studied Pcs and nPcs are mixed type corrosion inhibitors both without and with addition of KI. The adsorption of the studied molecules on Al surface obeys the Langmuir adsorption isotherm, while the thermodynamic and kinetic parameters revealed that the adsorption of the studied compounds on Al surface is spontaneous and involves competitive physisorption and chemisorption mechanisms. The experimental results revealed the aggregated interactions between the inhibitor molecules and the results further indicated that the peripheral groups on the compounds affect these interactions. The calculated quantum chemical parameters and the QSAR results revealed the possibility of strong interactions between the studied inhibitors and metal surface. QSAR analysis on the quantum chemical parameters obtained with B3LYP/6-31G (d,p) method show that a combination of two quantum chemical parameters to form a composite index provides the best correlation with the experimental data.

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Section: Quantitative Structure Activity Relationship (Qsar)mentioning

confidence: 94%

Section: Quantitative Structure Activity Relationship (Qsar)mentioning

confidence: 99%

Section: Quantum Chemical Studies and Quantitative Structure Activitymentioning

confidence: 99%

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Some Phthalocyanine and Naphthalocyanine Derivatives as Corrosion Inhibitors for Aluminium in Acidic Medium: Experimental, Quantum Chemical Calculations, QSAR Studies and Synergistic Effect of Iodide Ions

et al. 2015

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“…Such a procedure represents a challenge to the application of regular structure-activity chemometric thinking applied in biological fields, since the physical adsorption is nonspecific, in opposition to the key-lock mechanism found in molecular biology. Although under such circunstance we should expect lower statistical correlations than those found on biological studies, early corrosion studies, on the contrary, showed several successful results [4][5][6][7][8][9] correlating small number of inhibitors and quantum descriptors.…”

Section: Introductionmentioning

confidence: 74%

“…Lukovits et al 4 employed a polynomial regression analysis for the Langmuir adsorption constant for a set of seven thiourea derivatives obtaining correlations within 0.969-0.982 for R-values with few quantum chemical descriptors. Bentiss et al, 8 based on inhibition efficiency found an excellent correlation between the charge transfer resistance of six triazole and oxadiazole derivatives to three AM1 quantum descriptors.…”

Section: Introductionmentioning

confidence: 99%

QSPR prediction analysis of corrosion inhibitors in hydrochloric acid on 22%-Cr stainless steel

Cardoso¹,

Hollauer²,

Borges³

et al. 2006

J. Braz. Chem. Soc.

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Inibidores de corrosão são largamente utilizados na prevenção de corrosão em operações de estimulação em poços de petróleo. Investigações teóricas e experimentais detalhadas de vinte e três compostos incluindo aminas, derivados de tiouréia e álcoois acetilênicos foram realizadas para estimar a sua eficiência na inibição de corrosão do aço 22% Cr (de estrutura austenítico-ferrítica; duplex) em soluções de ácido clorídrico (15% m/v). Os dados obtidos foram interpretados teoricamente com respeito à análise de regressão (OLS), análise de componentes principais (PCA), predição e análise de regressão parcial (PLS) empregando descritores quânticos e baseados na contribuição de grupos. Em nosso estudo vemos vantagem no uso da função de adsorção de Langmuir isoestérica em peso (WILA), ln(θM/(1-θ)) or ln(K ads ). Excelentes correlações foram obtidas para a maioria dos modelos e algumas equações, resultados, curvas de calibração e validação estão descritas no texto. O resultado do presente trabalho representa um esforço preliminar no sentido de prover um eficiente método para a estimativa da eficiência da inibição de corrosão, de inibidores arbitrários em vários metais, ligas e tipos de aço.Corrosion inhibitors have been widely used to prevent corrosion on stimulation operations on petroleum wells. Detailed experimental and theoretical investigation of twenty three different compounds including amines, thiourea derivatives, and acetylenic alcohols were carried out to estimate their inhibition corrosion efficiency on 22% Cr stainless steel (austenitic-ferritic, duplex) in hydrochloric acid (15% m/v) solutions. The obtained data were theoretically interpreted with respect to prediction, regression analysis (OLS), principal analysis component (PCA) and partial regression analysis (PLS) employing quantum and group contribution descriptors. In our study we found advantage in the use of the weight isoesteric Langmuir adsorption function (WILA), ln(θM/(1-θ)) or lnK ads . Excellent correlations were obtained for most models and few equations, results, calibration and validation plots were discussed in the text. The content of the present work represents a first step toward an efficient estimation of the inhibition corrosion efficiency (ICE) of arbitrary inhibitors towards several metals, alloys and steel types.

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Environmentally Friendly Corrosion Inhibitors

Kálmán

Felhősi

Kármán

et al. 2013

Materials Science and Technology

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The sections in this article are Introduction Electrochemical Corrosion and Inhibition Routes to the Development of Corrosion Inhibitors Corrosion Inhibition by 1‐Hydroxy‐Ethane‐1,1‐Diphosphonic Acid ( HEDP ) Complexing Agent ( HEDP —Iron) Multifunctional Inhibitor Molecules N ‐Acyl Amino Acids The Impact of the Acyl Moiety and the Amino Acid Side Chain on the Corrosion Inhibition of Mild Steel Corrosion Inhibition of Stainless Steel by Acylated Amino Acids Interaction of Unsaturated Organic Inhibitors with Mild Steel Influence of Aryl and Aralkenyl Amino Acid Derivatives on Mild Steel Corrosion Inhibition Efficiency of Carboxy and/or Phosphonic Acids Inhibition of Copper by Benzo‐Hydroxamic Acids of Systematically Changed Structure Synergism Effect of Bivalent Cations on the Inhibition Efficiency of HEDP Adsorption of HEDP ‐Zn 2+ on a Gold Surface Impedance Study of Synergistic Inhibition Study of the Surface Morphology by AFM (Atomic Force Microscopy) Surface analytical Study of Corrosion Inhibition Mechanisms Effect of Surface Pretreatment Effect of Inhibitor Concentration Effect of Bivalent Cations on Inhibitor Adsorption Quantitative Relationships between the Chemical Structure and Efficiency of Corrosion Inhibitors Conclusions Acknowledgements

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Polynomial model of the inhibition mechanism of thiourea derivatives

Cited by 112 publications

References 10 publications

Some Phthalocyanine and Naphthalocyanine Derivatives as Corrosion Inhibitors for Aluminium in Acidic Medium: Experimental, Quantum Chemical Calculations, QSAR Studies and Synergistic Effect of Iodide Ions

Some Phthalocyanine and Naphthalocyanine Derivatives as Corrosion Inhibitors for Aluminium in Acidic Medium: Experimental, Quantum Chemical Calculations, QSAR Studies and Synergistic Effect of Iodide Ions

QSPR prediction analysis of corrosion inhibitors in hydrochloric acid on 22%-Cr stainless steel

Environmentally Friendly Corrosion Inhibitors

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