Corrosion Inhibition Mechanism on Copper: Reactivity Trends of 1,3,4 Thiadiazole Inhibitors
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Keywords:
Corrosion Inhibition, Thiadiazole Derivatives, DFT, Proton Affinity, Fukui FunctionsAbstract
This study combines DFT-based quantum chemical calculations with experimental data to analyze
the inhibition behavior of thiadiazole derivatives on copper. Compound (2) exhibited the highest inhibition
efficiency computationally and experimentally, showing strong agreement between theory and experiment.
Parameters such as electrophilicity index, dipole moment, and Fukui functions correlate with surface
adsorption and provide a mechanistic foundation for designing more efficient inhibitors.
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