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Molecular Dynamics and Adsorption Behaviour of 2, 3- Diaminopyridine and 9, 10-Diaminophenanthrene In Neutral and Protonated Forms

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  • K. E. Essiene

    (Department of Chemistry, Akwa Ibom State University, P.M.B. 1167, Ikot Akpaden, Akwa Ibom State, Nigeria)

  • Okon, O. E

    (Department of Science Technology, Akwa Ibom State Polytechnic, P.M.B. 1101, Ikot Osurua, Akwa Ibom State, Nigeria)

  • I. O. Ekpenyong

    (Department of Science Technology, Akwa Ibom State Polytechnic, P.M.B. 1101, Ikot Osurua, Akwa Ibom State, Nigeria)

  • Effiong, James Okon

    (Department of Science Technology, Akwa Ibom State Polytechnic, P.M.B. 1101, Ikot Osurua, Akwa Ibom State, Nigeria)

Abstract

A computational studies on corrosion inhibition potential of 2,3- Diaminopyridine (DAP) and 9,10-Diaminophenanthrene (DAPN) were investigated using density functional theory (DFT) with RHF/STO-6G* method. Interesting results were obtained as the inhibition properties of these compounds correlated with molecular properties. With the aid of quantum chemical parameters such as EHOMO, ELUMO, energy gap, ionization energy, electron affinity, global hardness, global softness, global electrophilicity index, back donation and absolute electronegativity, the corrosion inhibition potentials were predicted. It was observed that the predictive corrosion inhibition potential of DAPN molecule is greater than that of DAP molcule. Nitrogen and carbon atoms were the sites of likely electrophilic attack as shown by high negative mulliken charges of these molecules. The binding sites of DAPN and DAP molecules on the surface of metal were further proven by molecular electrostatic potentials (MEPs).

Suggested Citation

  • K. E. Essiene & Okon, O. E & I. O. Ekpenyong & Effiong, James Okon, 2021. "Molecular Dynamics and Adsorption Behaviour of 2, 3- Diaminopyridine and 9, 10-Diaminophenanthrene In Neutral and Protonated Forms," International Journal of Research and Innovation in Applied Science, International Journal of Research and Innovation in Applied Science (IJRIAS), vol. 6(5), pages 126-132, May.
    • Handle: RePEc:bjf:journl:v:6:y:2021:i:5:p:126-132
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