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Vol. 30 No. 12 (2018): Vol 30 Issue 12

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Synthesis and Theoretical Study of New Barbituric Acid Derivatives as Corrosion Inhibitors for Mild Steel

https://doi.org/10.14233/ajchem.2018.21595%20
Noor Raed Hadi
Department of Physics, College of Science, University of Babylon, Hilla, Iraq
Hayder M. Abduljalil
Department of Physics, College of Science, University of Babylon, Hilla, Iraq
Mohanad Mousa Kareem
Department of Chemistry, College of Science, University of Babylon, Hilla, Iraq

Corresponding Author(s) : Mohanad Mousa Kareem

mohanad_1972@yahoo.com

Asian Journal of Chemistry, Vol. 30 No. 12 (2018): Vol 30 Issue 12

Abstract

Two barbiturates namely, 5-(4-nitrobenzylidene)pyrimidine-2,4,6-trione [N1] and 5-amino-2-[4-((2,4,6-trioxotetrahydropyrimidin-5-ylidene)methyl)phenoxy]benzoic acid [N2] were synthesized. The molecular structure, electronic construction and efficiency of inhibition studied using density functional theory (DFT) was achieved by B3LYP/6-31G. The quantum chemical characteristics such as EHOMO, ELUMO, Egap, negative charge density, total energy, and differences of bond length and angles. Corrosion inhibition potentials was studied varying with different concentration, temperature and time. In order to determine the reactivity, the available sites attacked by nucleophile or electrophile was analyzed. The correlation and theoretical results agreed with the experimental data. The prepared compounds structure were confirmed by TLC, FTIR, UV-visible and 1H, 13C NMR techniques.

Keywords

Barbiturates Quantum chemical properties Corrosion inhibition Density functional theory
Hadi, N. R., Abduljalil, H. M., & Kareem, M. M. (2018). Synthesis and Theoretical Study of New Barbituric Acid Derivatives as Corrosion Inhibitors for Mild Steel. Asian Journal of Chemistry, 30(12), 2761–2764. https://doi.org/10.14233/ajchem.2018.21595
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