Computational Evaluation of the Effect of Structural Parameters of 3-Flouro Thiophene and 3-thiophene Malonic Acid on Corrosion Inhibition Efficiency of Mild Steel in Acidic Media
The effect of the substituent's, halide and carboxylic group on thiophene compounds, namely 3-flourothiophene (3FT) and 3-thiophene malonic acid (3TMA) on the corrosion inhibition efficiency ofmild steel in acidic media has been predicted using quantitative structure activity relationship (QSAR...
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| Main Authors: | , , , |
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| Format: | Article |
| Published: |
2015
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| Subjects: | |
| Online Access: | http://eprints.utm.my/58134/ http://eprints.utm.my/58134/ |
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| Summary: | The effect of the substituent's, halide and carboxylic group on thiophene compounds, namely 3-flourothiophene (3FT) and 3-thiophene malonic acid (3TMA) on the corrosion inhibition efficiency ofmild steel in acidic media has been predicted using quantitative structure activity relationship (QSAR)model and quantum chemical calculation. The results from QSARmodel show that 3TMA exhibithigher corrosion inhibition efficiency of85.3and91.7%, which may be due to the increase in lengthof the malonic acid then 3FT which tends to exhibit higher electron withdrawing ability as a result ofthe fluorine substitution and hence lower corrosion inhibition efficiency of40.6and42.1%respectively. Similarly the molecular structure of the compounds was investigated usingdensityfunctional theory(DFT)calculation with 6-311G++(d,p) basis set. Quantum chemical parameterswere calculated, the results show that QSAR model can be used to predict the corrosion inhibitionperformance of a compound prior to experimental. |
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