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Theoretical elucidation on corrosion inhibition efficiency of 11-cyano undecanoic acid phenylamide derivatives: DFT study

  • S. G. SagdincEmail author
  • Y. S. Kara
Physicochemical Problems of Materials Protection

Abstract

The inhibition effects of 11-cyano undecanoic acid phenylamide derivatives against corrosion are studied by means of density functional approach B3LYP/6-311G(d,p) calculations. The efficiencies of corrosion inhibitors and the molecular structure relate to some parameters, such as E HOMO, E LUMO, the energy gap between E LUMO and E HOMOE = E LUMOE HOMO), dipole moments (μ), and other parameters, including electronegativity (χ), global hardness (η), softness (ρ), chemical potential (μc) and the fraction of electrons transferred from the inhibitor molecule to metallic atom (ΔN). The computed quantum chemical properties indicate good correlation with experimental corrosion inhibition efficiencies of 11-cyano undecanoic acid phenylamide derivatives. A good correlation between the substituent type and inhibition efficiency of inhibitors through the application of Hammett relationship is obtained. The linear correlation is also found between the Hammett parameters and calculated molecular orbital energies.

Keywords

High Occupied Molecular Orbital Lower Unoccupied Molecular Orbital Inhibition Efficiency Lower Unoccupied Molecular Orbital Energy Molecular Orbital Energy 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Pleiades Publishing, Ltd. 2014

Authors and Affiliations

  1. 1.Science and Art Faculty, Department of PhysicsKocaeli UniversityKocaeliTurkey
  2. 2.Science and Art Faculty, Department of ChemistryKocaeli UniversityKocaeliTurkey

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