Staff View: Predictive model of 2-cyclohexylthiophene for corrosion inhibition in mild steel using computational method

Predictive model of 2-cyclohexylthiophene for corrosion inhibition in mild steel using computational method

Corrosion inhibition activity of 2-cyclohexylthiophene (2CHT) for mild steel in acidic media was predicted using QSAR tool. The model used two descriptors namely; Moran autocorrelation of lag4 weighted by mass (MATS4M) which explained the linearity and branching of the compounds and largest eigen va...

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Main Authors:	Usman, Bishir, Maarof, Hasmerya, Abdallah, Hassan H., Jamaludin, Rosmahaida, Al-Fakih, Abdo M., Aziz, Madzlan
Format:	Conference or Workshop Item
Language:	English
Published:	2014
Subjects:	QD Chemistry
Online Access:	http://eprints.utm.my/id/eprint/61007/1/MadzlanAziz2014_PredictiveModelof2Cyclohexylthiophene.pdf http://eprints.utm.my/id/eprint/61007/
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spelling	my.utm.610072017-03-12T08:02:29Z http://eprints.utm.my/id/eprint/61007/ Predictive model of 2-cyclohexylthiophene for corrosion inhibition in mild steel using computational method Usman, Bishir Maarof, Hasmerya Abdallah, Hassan H. Jamaludin, Rosmahaida Al-Fakih, Abdo M. Aziz, Madzlan QD Chemistry Corrosion inhibition activity of 2-cyclohexylthiophene (2CHT) for mild steel in acidic media was predicted using QSAR tool. The model used two descriptors namely; Moran autocorrelation of lag4 weighted by mass (MATS4M) which explained the linearity and branching of the compounds and largest eigen values n3 of burden matrix weighted by mass (SPMAX3-Bh(m)) describes the nature and size of the neighboring atom. The modeling results revealed the potential of the compounds as a good corrosion inhibitor with percentage inhibition efficiency (%IE) of 76.5%. Quantum chemical calculation using DFT with 6-311G++(d,p) basis was used to evaluate the performance of the predicted compound as corrosion inhibitor by quantum chemical parameters such as EHUMO, ELUMO, Energy gap (Egap), hardness (?), softness (S), dipole moment (µ), electronegativity (X), electron affinity (A), ionization energy (I) and total energy (TE). The results obtained from quantum chemical parameters were found to be consistent with predicted result. 2014 Conference or Workshop Item PeerReviewed application/pdf en http://eprints.utm.my/id/eprint/61007/1/MadzlanAziz2014_PredictiveModelof2Cyclohexylthiophene.pdf Usman, Bishir and Maarof, Hasmerya and Abdallah, Hassan H. and Jamaludin, Rosmahaida and Al-Fakih, Abdo M. and Aziz, Madzlan (2014) Predictive model of 2-cyclohexylthiophene for corrosion inhibition in mild steel using computational method. In: International Science Postgraduate Conference, 10-12 Mac, 2014, Johor Bahru, Malaysia.
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/
language	English
topic	QD Chemistry
spellingShingle	QD Chemistry Usman, Bishir Maarof, Hasmerya Abdallah, Hassan H. Jamaludin, Rosmahaida Al-Fakih, Abdo M. Aziz, Madzlan Predictive model of 2-cyclohexylthiophene for corrosion inhibition in mild steel using computational method
description	Corrosion inhibition activity of 2-cyclohexylthiophene (2CHT) for mild steel in acidic media was predicted using QSAR tool. The model used two descriptors namely; Moran autocorrelation of lag4 weighted by mass (MATS4M) which explained the linearity and branching of the compounds and largest eigen values n3 of burden matrix weighted by mass (SPMAX3-Bh(m)) describes the nature and size of the neighboring atom. The modeling results revealed the potential of the compounds as a good corrosion inhibitor with percentage inhibition efficiency (%IE) of 76.5%. Quantum chemical calculation using DFT with 6-311G++(d,p) basis was used to evaluate the performance of the predicted compound as corrosion inhibitor by quantum chemical parameters such as EHUMO, ELUMO, Energy gap (Egap), hardness (?), softness (S), dipole moment (µ), electronegativity (X), electron affinity (A), ionization energy (I) and total energy (TE). The results obtained from quantum chemical parameters were found to be consistent with predicted result.
format	Conference or Workshop Item
author	Usman, Bishir Maarof, Hasmerya Abdallah, Hassan H. Jamaludin, Rosmahaida Al-Fakih, Abdo M. Aziz, Madzlan
author_facet	Usman, Bishir Maarof, Hasmerya Abdallah, Hassan H. Jamaludin, Rosmahaida Al-Fakih, Abdo M. Aziz, Madzlan
author_sort	Usman, Bishir
title	Predictive model of 2-cyclohexylthiophene for corrosion inhibition in mild steel using computational method
title_short	Predictive model of 2-cyclohexylthiophene for corrosion inhibition in mild steel using computational method
title_full	Predictive model of 2-cyclohexylthiophene for corrosion inhibition in mild steel using computational method
title_fullStr	Predictive model of 2-cyclohexylthiophene for corrosion inhibition in mild steel using computational method
title_full_unstemmed	Predictive model of 2-cyclohexylthiophene for corrosion inhibition in mild steel using computational method
title_sort	predictive model of 2-cyclohexylthiophene for corrosion inhibition in mild steel using computational method
publishDate	2014
url	http://eprints.utm.my/id/eprint/61007/1/MadzlanAziz2014_PredictiveModelof2Cyclohexylthiophene.pdf http://eprints.utm.my/id/eprint/61007/
_version_	1643655041651834880
score	13.211869

Predictive model of 2-cyclohexylthiophene for corrosion inhibition in mild steel using computational method

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