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Experimental and theoretical studies of Schiff bases as corrosion inhibitors.

Dalia M JamilAhmed K Al-OkbiShaimaa B Al-BaghdadiAhmed A AlamieryAbdulhadi KadhimTayser Sumer GaazAbdul Amir H KadhumAbu Bakar Mohamad
Published in: Chemistry Central journal (2018)
Inhibition efficiencies of 96 and 92% were achieved with BZ4 and BZ3, respectively, at the maximum tested concentration. Density functional theory calculations of BZ3 and BZ4 were performed to compare the effects of hydroxyl and N,N-dimethylamino substituents on the inhibition efficiency, providing insight for designing new molecular structures that exhibit enhanced inhibition efficiencies.
Keyphrases
  • density functional theory
  • molecular dynamics
  • molecular dynamics simulations