Gece, Ender Gökhan2021-03-202021-03-2020130947-51171521-4176http://doi.org/10.1002/maco.201106482https://hdl.handle.net/20.500.12885/1238The density functional theory at the B3LYP/6-311G++(d,p) basis set level calculations were performed on two thiophene derivatives used as corrosion inhibitors, namely 2-methylthiophene and 2-(aminomethyl)thiophene, to investigate the correlation between its molecular structure and the corresponding inhibition efficiency (IE%). Quantum chemical parameters such as the highest occupied molecular orbital energy (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), energy gap (E), dipole moment (mu), electronegativity (), hardness (), and the fraction of electrons transferred from the inhibitor molecule to the metal surface (N), have been calculated. A good correlation between the theoretical data and the experimental results was found.eninfo:eu-repo/semantics/closedAccesscorrosion inhibitorquantum chemical calculationsthiopheneArticle10.1002/maco.2011064826410940944WOS:000327742100011Q1Q2