Open AccessTheoretical study on the corrosion inhibition performance of dibenzo-18-crown-6 and its derivatives
Author(s) -
Saprizal Hadisaputra,
Agus Purwoko,
Rahmawati Rahmawati,
Saprini Hamdiani,
Yuniar Ponco Prananto,
Nuryono Nuryono
Publication year - 2019
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/546/3/032011
Subject(s) - corrosion , chemistry , benzene , polar effect , metal , ring (chemistry) , ether , aqueous solution , medicinal chemistry , organic chemistry
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 (NH 2 , OCH 3 , OH, CH 3 , CHCH 2 ) and electron withdrawing groups (COOCH 3 , COOH, CHO, F, NO 2 ) 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 NH 2 gave the highest efficiency value, whereas the NO 2 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.