A ne w cluster model based descr iptor for quantitative structure-inhibition relationship: S tudy of imidazole and its derivative s on copper corrosion in N aCl media

Corrosion is an el ectrochemi cal destructive process of a metal or alloy with its environment which l eads to loss of useful properties of materials. The working mechanism of corrosion inhibito rs is a cruc ial problem for anti-corrosion re searchers, b ut it has n ot been ma naged to consen sus up to n ow. Theoretical and computational chemistry such as QSIR and cluster model are useful and powerful means in choosing the most appropriate an d effective inhibitor by understanding the inhibit ion mechan ism prior to any experiment [۱, ۲]. Both methods suffer from some restrictions originated from their fundamen tal. Therefore, in the present work, effort is taken to join t hese theoretical methods to overcome some of their limitations. This could be don e through considering the calculated cluster model based interactio n energy of som e imidazoles and coppe r surface, as a new de scriptor for a QSIR modeling.

کلیدواژه ها:

Coppe r corrosion ، Imidazole derivatives ، Cluster m odel ، DFT calculation ، QSIR.