How relevant are molecular electronic parameters for predicting corrosion inhibition efficiency: imidazoles as corrosion inhibitors of Cu/Zr materials in NaCl solution
Anton Kokalj, Chenyang Xie, Ingrid Milošev, Daniel Crespo
Topics & Concepts
CorrosionQuantitative structure–activity relationshipMolecular descriptorMetric (unit)HOMO/LUMOIonization energyImidazoleElectron affinity (data page)Computational chemistryIonizationMaterials scienceChemistryMoleculeStereochemistryMetallurgyOrganic chemistryIonEconomicsOperations managementCorrosion Behavior and InhibitionConcrete Corrosion and DurabilityHydrogen embrittlement and corrosion behaviors in metals