Lei Guo, Zaki S Safi, Savas Kaya, Wei Shi, Burak Tüzün, Nail Altunay, Cemal Kaya
It is known that iron is one of the most widely used metals in industrial production. In this work, the inhibition performances of three thiophene derivatives on the corrosion of iron were investigated in the light of several theoretical approaches. In the section including DFT calculations, several global reactivity descriptors such as E HOMO , E LUMO , ionization energy ( I ), electron affinity ( A ), HOMO-LUMO energy gap (Δ E ), chemical hardness (η), softness (σ), as well as local reactivity descriptors like Fukui indices, local softness, and local electrophilicity were considered and discussed...
2018: Frontiers in Chemistry