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Paper Information

Journal:   JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY   SUMMER 2017 , Volume 14 , Number 2; Page(s) 165 To 177.
 
Paper: 

Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach

 
 
Author(s):  Banjo Semire*, Kolawole Oyebamiji Abel
 
* Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, PMB 4000, Ogbomoso, Nigeria
 
Abstract: 
In this paper, quantum chemical parameters at density functional theory (DFT) B3LYP/6-31G** (d, p) level of theory were calculated for three organic corrosion inhibitors [N-benzoyl-N-(p-aminophenyl) thiourea, Nbenzoyl-N-(thiazole) thiourea and N-acetyl-N-(dibenzyl) thiourea. The calculated molecular descriptors such as the HOMO, LUMO, dipole moment, chemical potential (μ ), chemical hardness (ղ ), global nucleophilicity (ω ) and average electronic charges on nitrogen atoms were explained in line with the experimental observed inhibitory efficiency for the compounds. The calculated results revealed that electron density on the rings (Qring (e)) and thiocarbonyl sulphur atom (S* in C=S) are strongly correlated to the observed %IE. Therefore, electronic interactions such as π-cationic and n-cationic interactions between the molecules and metal surface played prominent roles in adsorption process than electron donor-acceptor model as early reported by Uday et al., 2013 [19].
 
Keyword(s): Thiourea derivatives,Molecular descriptors,DFT-QSAR
 
 
References: 
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+ Click to Cite.
APA: Copy

Banjo, S., & Kolawole, O. (2017). Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 14(2), 165-177. https://www.sid.ir/en/journal/ViewPaper.aspx?id=663501



Vancouver: Copy

Banjo Semire, Kolawole Oyebamiji Abel. Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY. 2017 [cited 2021May18];14(2):165-177. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=663501



IEEE: Copy

Banjo, S., Kolawole, O., 2017. Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, [online] 14(2), pp.165-177. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=663501.



 
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