Next Article in Journal
Cholesterol-Lowering Effects of Probiotics and Prebiotics: A Review of in Vivo and in Vitro Findings
Previous Article in Journal
Advances Towards Synthetic Machines at the Molecular and Nanoscale Level
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2010, 11(6), 2473-2498; doi:10.3390/ijms11062473

Adsorption and Quantum Chemical Studies on the Inhibition Potentials of Some Thiosemicarbazides for the Corrosion of Mild Steel in Acidic Medium

1
Department of Chemistry, North West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa
2
Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria
*
Author to whom correspondence should be addressed.
Received: 8 May 2010 / Revised: 22 May 2010 / Accepted: 23 May 2010 / Published: 15 June 2010
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
View Full-Text   |   Download PDF [565 KB, uploaded 19 June 2014]   |  

Abstract

Three thiosemicarbazides, namely 2-(2-aminophenyl)-N phenylhydrazinecarbothioamide (AP4PT), N,2-diphenylhydrazinecarbothioamide (D4PT) and 2-(2-hydroxyphenyl)-N-phenyl hydrazinecarbothioamide (HP4PT), were investigated as corrosion inhibitors for mild steel in H2SO4 solution using gravimetric and gasometric methods. The results revealed that they all inhibit corrosion and their % inhibition efficiencies (%IE) follow the order: AP4PT > HP4PT > D4PT. The %IE obtained from the gravimetric and gasometric experiments were in good agreement. The thermodynamic parameters obtained support a physical adsorption mechanism and the adsorption followed the Langmuir adsorption isotherm. Some quantum chemical parameters were calculated using different methods and correlated with the experimental %IE. Quantitative structure activity relationship (QSAR) approach was used on a composite index of some quantum chemical parameters to characterize the inhibition performance of the studied molecules. The results showed that the %IE were closely related to some of the quantum chemical parameters, but with varying degrees. The calculated/theoretical %IE of the molecules were found to be close to their experimental %IE. The local reactivity has been studied through the Fukui and condensed softness indices in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks.
Keywords: thiosemicarbazides; corrosion inhibitors; quantum chemical calculations; QSAR; adsorption; Fukui function thiosemicarbazides; corrosion inhibitors; quantum chemical calculations; QSAR; adsorption; Fukui function
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Ebenso, E.E.; Isabirye, D.A.; Eddy, N.O. Adsorption and Quantum Chemical Studies on the Inhibition Potentials of Some Thiosemicarbazides for the Corrosion of Mild Steel in Acidic Medium. Int. J. Mol. Sci. 2010, 11, 2473-2498.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top