Step-by-step design of new phenyl-1,2,3-triazole derivatives with improved anti-corrosive properties: A combined DFT and MD simulation study

Abstract

In this study, 35 new inhibitors were designed theoretically through the step-by-step strategy based on a new organic non-planar inhibitor 1-benzyl-4-phenyl-1H-1,2,3-triazole (BPT). The first step is to replace one parent phenyl group by six other groups (–Cl, –Br, –OH, –NH2, –OCH3, –thiazole) with heteroatoms, trying to add the adsorption sites and reduce the energy gap. The second step is to use two bridge groups (–S–, –NH–) to displace the original bridge group (–CH2), or to delete the bridge group directly, tending to further add the adsorption sites, reduce the energy gap and change BPT to planar molecules. The final step is to use the combination of oxa and carbonylation substitution strategy on the six compounds with lowest energy gap obtained from the previous two step modifications, in order to further add the adsorption sites, reduce the energy gap and change BPT to planar molecules. Based on the quantum chemical calculations, it is found that main key parameters to anti-corrosive properties like the softness, electron affinity and energy gap were improved greatly compared to BPT. Three new planar molecules (E5, E6 and E6) which have high chemical reactivity, high binding energy with metals, and low energy gap were found successfully, which may be attractive potential inhibitors used as the corrosion inhibition to Fe-related alloy. The corrosion inhibition mechanism of E5 to E7 is different to that of BPT, in which the whole structure will make contributions to the interaction with metals to increase the binding energy and the corrosion inhibition efficiency. This work may provide a unique view for the design and development of new advanced inhibitor.