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Quantum chemical studies on some thiadiazolines as corrosion inhibitors for mild steel in acidic medium

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Abstract

Density functional theory at the B3LYP/6-31G(d,p) basis set level was performed on three thiadiazolines, namely 4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2(3H)-ylidene)aniline (TD01), 4-chloro-N-(5-(4-methoxyphenyl)-1,3,4-thiadiazol-2(3H)-ylidene)aniline (TD02), and 2-(5-(4-chlorophenylimino)-4,5-dihydro-1,3,4-thiadiazol-2-yl) phenol (TD03), and the inhibitive effect of these thiadiazolines against the corrosion of mild steel in acidic medium is elucidated. The calculated quantum chemical parameters correlated to the inhibition efficiency are EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap (ΔE) hardness (η), softness (S), dipole moment (μ), electron affinity (EA) ionization potential (IE), the absolute electro negativity (χ), and the fraction of electron transferred (ΔN). The decreasing order of %IE of the thiadiazolines studied was found to be in agreement with experimental corrosion inhibition efficiencies. The local reactivity has been analyzed through the condensed Fukui function and local softness indices using population analysis.

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Authors and Affiliations

  1. Department of Chemistry, Dr.MGR Educational and Research Institute, Chennai, 600095, India

    P. Udhayakala

  2. Department of Chemistry, Panimalar Institute of Technology, Chennai, India

    A. Jayanthi

  3. Department of Chemistry, Pachaiyappa’s College, Chennai, 600 030, India

    T. V. Rajendiran

  4. Spectrophysics Research Laboratory, Department of Physics, Pachaiyappa’s College, Chennai, 600 030, India

    S. Gunasekaran

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  1. P. Udhayakala
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  2. A. Jayanthi
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  3. T. V. Rajendiran
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  4. S. Gunasekaran
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Correspondence to P. Udhayakala.

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Udhayakala, P., Jayanthi, A., Rajendiran, T.V. et al. Quantum chemical studies on some thiadiazolines as corrosion inhibitors for mild steel in acidic medium. Res Chem Intermed 39, 895–906 (2013). https://doi.org/10.1007/s11164-012-0603-0

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  • DOI: https://doi.org/10.1007/s11164-012-0603-0

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