ISSN 2305-6894

DFT-QSAR studies on corrosion inhibition efficiency of derivatives of thiadiazole, oxadiazole and triazole

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Department of Pure and Applied Chemistry, Faculty of Pure and Applied Sciences, Ladoke Akintola University of Technology, P.M.B 4000, Ogbomoso, Oyo State, Nigeria

Abstract: A class of organic corrosion inhibitors namely; 2,5-bis(4-dimethylaminophenyl)-1,3,4-thiadiazole (DAPT), 2,5-bis(4-dimethylaminophenyl)-1,3,4-oxadiazole (DAPO), 3,5-diphenyl-4H-1,2,4-triazole (DHT), 3,5-di(4-pyridyl)-4H-1,2,4-triazole (PHT), 2,5-bis(4-aminophenyl)-1,3,4-oxadiazole (PAOX), 3,5-di(4-methylthiophenyl)-4H-1,2,4-triazole (4- MTHT) were investigated at density functional theory (DFT) B3LYP/6-31G** (d,p) level. The calculated molecular descriptors such as the HOMO, LUMO, the dipole moment, chemical potential (μ), chemical hardness (ղ), softness (s), global nucleophilicity (N) and average Mulliken charges on nitrogen atoms are discussed in relation to the observed inhibitory efficiency for the compounds. The developed qualitative structural activity relationship (QSAR) models relate the calculated molecular descriptors to the corrosion efficiency; thus QSAR model predicted the experimental corrosion efficiencies. The possible sites for nucleophilic and electrophilic attacks on the compounds were analyzed through the Fukui functions.

Keywords: 1,3,4-Triazole derivatives, molecular descriptors, DFT, QSAR

Int. J. Corros. Scale Inhib., , 5, no. 3, 248–262 PDF (1 117 K)
doi: 10.17675/2305-6894-2016-5-3-5

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