# Experimental and theoretical investigations of adsorption characteristics of itraconazole as green corrosion inhibitor at a mild steel/hydrochloric acid interface

Experimental and theoretical investigations of adsorption characteristics of itraconazole as... The adsorption and inhibition effect of itraconazole (ICZ) on mild steel in 0.5 M HCl at 303–333 K was studied using gravimetric and quantum chemical methods. The adsorption of ICZ has been tested thermodynamically and was found to be mainly a physical adsorption mechanism and weak chemisorption. The activation and thermodynamic functions (such as E a, $$\Updelta H^{*} ,\,\Updelta G_{\text{ads}}^{\text{o}}$$ ) of dissolution and adsorption processes have been evaluated and discussed. The analyses of the results obtained showed that ICZ inhibits the corrosion of mild steel effectively at moderate temperatures and adsorbs according to the Temkin adsorption isotherm. An attempt to correlate the molecular structure to quantum chemical indices was made using a semi-empirical (PM3) method. Results of the theoretical study indicate that nitrogen and oxygen atoms (O10, O13, N17, N19, O21, N28, N42, N43, and O45) were the reactive sites. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

# Experimental and theoretical investigations of adsorption characteristics of itraconazole as green corrosion inhibitor at a mild steel/hydrochloric acid interface

, Volume 38 (8) – Feb 18, 2012
19 pages

Publisher
Springer Netherlands
Subject
Chemistry; Physical Chemistry; Inorganic Chemistry; Catalysis
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-012-0501-5
Publisher site
See Article on Publisher Site

### Abstract

The adsorption and inhibition effect of itraconazole (ICZ) on mild steel in 0.5 M HCl at 303–333 K was studied using gravimetric and quantum chemical methods. The adsorption of ICZ has been tested thermodynamically and was found to be mainly a physical adsorption mechanism and weak chemisorption. The activation and thermodynamic functions (such as E a, $$\Updelta H^{*} ,\,\Updelta G_{\text{ads}}^{\text{o}}$$ ) of dissolution and adsorption processes have been evaluated and discussed. The analyses of the results obtained showed that ICZ inhibits the corrosion of mild steel effectively at moderate temperatures and adsorbs according to the Temkin adsorption isotherm. An attempt to correlate the molecular structure to quantum chemical indices was made using a semi-empirical (PM3) method. Results of the theoretical study indicate that nitrogen and oxygen atoms (O10, O13, N17, N19, O21, N28, N42, N43, and O45) were the reactive sites.

### Journal

Research on Chemical IntermediatesSpringer Journals

Published: Feb 18, 2012

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