title: QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl.
abstract: Experimental aspects of the inhibition of the corrosion of mild steel in HCl solutions by some carbozones were studied using gravimetric, thermometric and gasometric methods, while a theoretical study was carried out using density functional theory, a quantitative structure-activity relation, and quantum chemical principles. The results obtained indicated that the studied carbozones are good adsorption inhibitors for the corrosion of mild steel in HCl. The inhibition efficiencies of the studied carbozones were found to increase with increasing concentration of the respective inhibitor. A strong correlation was found between the average inhibition efficiency and some quantum chemical parameters, and also between the experimental and theoretical inhibition efficiencies (obtained from the quantitative structure-activity relation).
authors.affiliation: Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria. nabukeddy@yahoo.com
authors.forename: Nnabuk O
authors.initials: NO
authors.lastname: Eddy
authors.forename: Benedict I
authors.initials: BI
authors.lastname: Ita
mesh_terms: D000327:Adsorption; D003343:Corrosion; D004583:Electrons; D006835:Hydrazones / Q000737:chemistry*; D006851:Hydrochloric Acid / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D013232:Steel / Q000737:chemistry*; D013890:Thiourea / Q000031:analogs & derivatives* / Q000737:chemistry
chemical_list: D006835:Hydrazones; D013232:Steel; D013890:Thiourea; D006851:Hydrochloric Acid
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