Theoretical, Monte Carlo Simulations and QSAR Studies on Some Triazole Derivatives as Corrosion Inhibitors for Mild Steel in 1 M HCl
Ramzi Jalgham
Abstract
A possible equation between experimental inhibition efficiencies (IEexp) of corrosion inhibitors and some quantum parameters was sought for some tiazole derivatives in 1 M HCl. Highest occupied molecular energy level (EHOMO), lowest unoccupied molecular energy level (ELUMO), dipole moment (), adsorption energy (Eads), energy gap E, surface area (SA) of the molecule, Log of the partition coefficient (AlogP) were correlated to corrosion inhibition efficiency. The results showed that a good agreement was found between IEexp and calculated inhibition efficiencies (IEcalc) where the correlation coefficients (R 2 and R) between IEexp and IEcalc ranged from 0.857 to 0.967 and 0.926 and 0.974, respectively.
Topics & Concepts
CorrosionPartition coefficientDipoleChemistryAdsorptionQuantitative structure–activity relationshipMonte Carlo methodComputational chemistryMoleculePhysical chemistryStereochemistryOrganic chemistryMathematicsStatisticsCorrosion Behavior and InhibitionConcrete Corrosion and DurabilityInorganic and Organometallic Chemistry