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

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

1,* , 1 and 2
Received: 8 May 2010; in revised form: 22 May 2010 / Accepted: 23 May 2010 / Published: 15 June 2010
View Full-Text   |   Download PDF [565 KB, uploaded 19 June 2014]   |   Browse Figures
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


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.

AMA Style

Ebenso EE, Isabirye DA, Eddy NO. Adsorption and Quantum Chemical Studies on the Inhibition Potentials of Some Thiosemicarbazides for the Corrosion of Mild Steel in Acidic Medium. International Journal of Molecular Sciences. 2010; 11(6):2473-2498.

Chicago/Turabian Style

Ebenso, Eno E.; Isabirye, David A.; Eddy, Nnabuk O. 2010. "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. 11, no. 6: 2473-2498.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert