C luster model based descriptor for quantitativ e structur e-corrosion inhibiti on study of benzen ethiol and its derivatives o n copper

Variou s attempts h ave been m ade to pre vent the destructive effect of corro sion on me tals and alloys. Corrosion control can be achie ved by several meth ods, from which the use of corrosi on inhibito rs is one of the most effec tive altern atives [۱]. Theoretical and computational che mistry are useful and powerful means in choosing the appropriate and effective inhibitor by underst anding the inhibition m echanism prior to any experimen t. In the present work, cluster model i s used to calculate interaction energy of inhi bitor molecules and copper surface [۲]. Then, interaction energy in conj unction wit h other structural para meters is applied in a QSIR study to c onsider oth er influencing aspects on the inhibition process. It is believed that these methods c ould be com plementar y in describing the inhibition process.

کلیدواژه ها:

Clust er model ، DFT method ، Corrosion inhibition ، QSIR study