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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 of mild steel in acidic media has been predicted using quantitative structure activity relationship (QSA...

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Main Authors: Usman, Bishir, Maarof, Hasmerya, Abdallah, Hassan H., Aziz, Madzlan
Format: Article
Published: ESG 2015
Subjects:
QD Chemistry
Online Access:http://eprints.utm.my/id/eprint/58134/
http://www.electrochemsci.org/papers/vol10/100403223.pdf
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spelling my.utm.581342021-09-09T03:24:41Z http://eprints.utm.my/id/eprint/58134/ 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 Usman, Bishir Maarof, Hasmerya Abdallah, Hassan H. Aziz, Madzlan QD Chemistry 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 of mild steel in acidic media has been predicted using quantitative structure activity relationship (QSAR) model and quantum chemical calculation. The results from QSAR model show that 3TMA exhibit higher corrosion inhibition efficiency of 85.3 and 91.7%, which may be due to the increase in length of the malonic acid then 3FT which tends to exhibit higher electron withdrawing ability as a result of the fluorine substitution and hence lower corrosion inhibition efficiency of 40.6 and 42.1% respectively. Similarly the molecular structure of the compounds was investigated using density functional theory (DFT) calculation with 6-311G++(d,p) basis set. Quantum chemical parameters were calculated, the results show that QSAR model can be used to predict the corrosion inhibition performance of a compound prior to experimental. ESG 2015 Article PeerReviewed Usman, Bishir and Maarof, Hasmerya and Abdallah, Hassan H. and Aziz, Madzlan (2015) 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. International Journal of Electrochemical Science, 10 (4). pp. 3223-3229. ISSN 1452-3981 http://www.electrochemsci.org/papers/vol10/100403223.pdf
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic QD Chemistry
spellingShingle QD Chemistry
Usman, Bishir
Maarof, Hasmerya
Abdallah, Hassan H.
Aziz, Madzlan
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
description 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 of mild steel in acidic media has been predicted using quantitative structure activity relationship (QSAR) model and quantum chemical calculation. The results from QSAR model show that 3TMA exhibit higher corrosion inhibition efficiency of 85.3 and 91.7%, which may be due to the increase in length of the malonic acid then 3FT which tends to exhibit higher electron withdrawing ability as a result of the fluorine substitution and hence lower corrosion inhibition efficiency of 40.6 and 42.1% respectively. Similarly the molecular structure of the compounds was investigated using density functional theory (DFT) calculation with 6-311G++(d,p) basis set. Quantum chemical parameters were calculated, the results show that QSAR model can be used to predict the corrosion inhibition performance of a compound prior to experimental.
format Article
author Usman, Bishir
Maarof, Hasmerya
Abdallah, Hassan H.
Aziz, Madzlan
author_facet Usman, Bishir
Maarof, Hasmerya
Abdallah, Hassan H.
Aziz, Madzlan
author_sort Usman, Bishir
title 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
title_short 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_sort 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
publisher ESG
publishDate 2015
url http://eprints.utm.my/id/eprint/58134/
http://www.electrochemsci.org/papers/vol10/100403223.pdf
_version_ 1712285030226591744
score 13.211869

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