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
Eno E EbensoNnabuk O Eddy

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 H(2)SO(4) 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...Continue Reading

References

Jul 1, 1979·Journal of Medicinal Chemistry·D L KlaymanJ P Scovill
Jul 1, 1980·Antimicrobial Agents and Chemotherapy·A S DobekE C Tramont
May 9, 1996·Chemical Reviews·Mati KarelsonAlan R. Katritzky
May 5, 2006·The Journal of Physical Chemistry. B·Badhin GómezJosé L Gazquez
Feb 20, 2009·Journal of Molecular Modeling·Nnabuk O EddyEl Sayed H El Ashry

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Citations

Jul 11, 2014·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·El-Sayed M Sherif
Jan 1, 2015·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ahmed A Al-AmieryAbu Bakar Mohamad
Jul 14, 2021·Physical Chemistry Chemical Physics : PCCP·Eno E EbensoM A Quraishi

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Software Mentioned

AM1
MOPAC
MNDO
SPSS
Hyperchem
AP4PT
GAMES

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