Saprizal Hadisaputra, Agus Abhi Purwoko, Rahmawati, Saprini Hamdiani, Yuniar Ponco Prananto, Nuryono
Theoretical studies on the performance of corrosion inhibition of dibenzo-18-crown-6 compounds and its derivatives have been carried out using the B3LYP/631G(d) theory level. The effect of electron donor groups (NH2, OCH3, OH, CH3, CHCH2) and electron withdrawing groups (COOCH3, COOH, CHO, F, NO2) was also studied in the gas and aqueous medium. Electron donor groups increase the value of corrosion inhibition efficiencies; in contrast electron withdrawing groups have the opposite effects. The theoretical calculation indicated that NH2 gave the highest efficiency value, whereas the NO2 group gave the lowest corrosion inhibitor efficiency value. The positive correlation was shown between the corrosion inhibition efficiency and the quantum parameters. The Fukui function showed that the delocalisation of electrons around the benzene ring was the area that most contributes to the bond formed between the metal and the crown ether. © Published under licence by IOP Publishing Ltd.
Chemistry Education Division, University of Mataram, Jalan Majapahit No 62, Mataram, 83125, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Mataram, Jalan Majapahit No 62, Mataram, 83125, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Brawijaya University, East Java, Malang, 65145, Indonesia; Department of Chemistry, Universitas Gadjah Mada, Sekip Utara, Yogyakarta, 55281, Indonesia
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