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Theoretical approaches on the corrosion inhibition property of some important medicinal compounds against industrial imperative metals via computational methods

Author Affiliations

  • 1Department of Chemistry, Jabin Science College, Hubballi-580031, India

Res.J.chem.sci., Volume 9, Issue (2), Pages 1-7, April,18 (2019)


Even though some cited work carried out on some medicinal compounds as corrosion inhibitors on metals in any corrosive ions, still work is needed on this field in order to take research work to industrial level applications. Hence, in this work, the theoretical work is performed on the Ibuprofen, Aspirin, Paracetamol, Ranitidine, Acetaminophen, Warfarin, Naproxen, Phenazone, Propyphenazone and Caffeine compounds to examine their corrosion inhibition property. The theoretical results obtained from this investigation give a strong platform to experimental investigation. The purpose of current study is to give the mechanism of metal corrosion inhibition by atomic level. For this, theoretical tool, i.e. quantum calculations were adopted. The different parameters such as, ELUMO, EHOMO, dipole moment (μ), global hardness (η), (energy gap (ΔE), absolute electro negativity (χ), from the medicinal molecule was calculated. Results of quantum studies show that, electron rich species in the medicinal substances participate in the phenomena of adsorption process.


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