• image 01
    Volume 1, No.1, 2012
  • image 02
    Volume 1, No.2, 2012
  • image 01
    Volume 1, No.3, 2012
  • image 02
    Volume 2, No.1, 2013
  • image 02
    Volume 2, No.2, 2013
  • image 02
    Volume 2, No.S1, 2013
  • image 02
    Volume 2, No.3, 2013
  • image 02
    Volume 2, No.4, 2013
  • image 02
    Volume 3, No.1, 2014
  • image 02
    Volume 3, No.2, 2014
  • Volume 3, No3
    Volume 3, No.3, 2014
  • Volume 3, No4
    Volume 3, No.4, 2014
  • Volume 4, No1
    Volume 4, No.1, 2015
  • Volume 4, No2
    Volume 4, No.2, 2015
  • Volume 4, No3
    Volume 4, No.3, 2015
  • Volume 4, No4
    Volume 4, No.4, 2015
  • Volume 5, No1
    Volume 5, No.1, 2016
  • image 01
  • image 02
  • Login|Register
  • Chem Sci Trans., 2017, 6(4),  pp 569-576  

    DOI:10.7598/cst2017.1426

    Research Article

    Theoretical Study on the Structural Effect of Benzoxazin Derivative as Corrosion Inhibitor for Carbon Steel in Acid Media

  • MAGDALENE EDET IKPI and FIDELIS EBUNTA ABENG
  • Corrosion and Electrochemistry Research Laboratory, Department of Pure and Applied Chemistry, University of Calabar, P.M.B. 1115, Calabar-Nigeria
  • Abstract

    Drug-based compounds are eco-friendly, nontoxic, inexpensive and easily accessible source of material which can consecutively be used as corrosion inhibitor for carbon steel in acid media. The effect of benzoxaxin derivative, a drug-based compound was investigated by theoretical advance study. The energy of the highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), the energy gap (ΔE), dipole moment (μ) mullikencharge of heteroatoms, ionization potential (IP), electron affinity (EA), electronegativity (χ), global hardness (η) and global softness (σ) were calculated and interpreted. Quantum chemical calculations revealed the adsorption of the molecules on the metal surface.

    Keywords

    DFT, Corrosion inhibition, Adsorption mechanism, Benzoxazin

    This article has been viwed 233 times

      

    Citations for this article 0

      

    No Citations