Abstract
The effect of two iminoisatin derivatives [1-morpholinomethyl-3(1-N-dithiooxamide) iminoisatin (molecule 1)] and 1-diphenylaminomethyl-3(1-N-dithiooxamide) iminoisatin (molecule 2) on corrosion inhibition were theoretically investigated using quantum mechanical method. Their electronic parameters and quantum chemical descriptors that predict their adsorption and hence their inhibition efficiency were estimated using the DFT//B3LYP/6-31G (d) method. The results established a relationship between the quantum descriptors and corrosion inhibition efficiency, and also confirmed molecule 2 to be a better corrosion inhibitor and provide a guide to the synthesis of more efficient organic corrosion inhibitors.
Highlights
Corrosion refers to the gradual deterioration of the properties of materials, especially metals and alloys, when interacting with the environment (Stansbury and Buchanan, 2000)
The relationship between structure and adsorption property coupled with adsorption mechanisms of inhibitors are usually considered when searching for an efficient organic inhibitor
The effectiveness of corrosion inhibitors is closely linked to quantum chemical descriptors calculated from the DFT approach
Summary
Corrosion refers to the gradual deterioration of the properties of materials, especially metals and alloys, when interacting with the environment (Stansbury and Buchanan, 2000). The continuous advances in hardware and software has made theoretical methods powerful tool for assessing the corrosion inhibition efficiency and quite a numbers of quantum chemical modelling methods have been established to relate the inhibitory effectiveness of organic inhibitors with their molecular properties (Ogunyemi, et al, 2020). This research is aimed at explaining and interpreting the experimental results of iminoisatin derivatives and establishing a correlation between inhibiting properties of molecules and their inhibitory efficiency (as shown in Figure 1) using a quantum mechanical approach. This approach probes molecular reactivity descriptors that characterize their inhibitory properties and further elucidate their electronic structures and reactivity toward prediction of their corrosion inhibition efficiency
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