Abstract:
The inhibitory performance of the flavone derivatives: 5,3'-dihydroxy-7,4'-dimethoxyflavanone and 5,7-dihydroxy-4'-methoxyflavone were investigated as corrosion inhibitors using functional density theory (DFT). The calculated quantum chemical parameters correlated to the inhibition efficiency are: the highest occupied molecular orbital energy (HOMO) and the lowest unoccupied molecular orbital energy (LUMO), the energy gap (EL-H), ionization energy (I), electron affinity (A), absolute electronegativity (), absolute hardness (), absolute softness (), the fraction of electron transferred (N), local reactivity was analyzed using the Fukui function and the local softness indexes, in order to compare the possible nucleophilic and electrophilic attacks. The success of DFT calculations in predicting inhibition efficiency was assessed