Theoretical study on the corrosion inhibition performance of dibenzo-18-crown-6 and its derivatives

9th Annual Basic Science International Conference 2019

自然科学（总论）

Hadisaputra, Saprizal^1 ; Purwoko, Agus Abhi^1 ; Rahmawati^1 ; Hamdiani, Saprini^2 ; Prananto, Yuniar Ponco^3 ; Nuryono^4

Chemistry Education Division, University of Mataram, Jalan Majapahit No 62, Mataram

83125, Indonesia^1

Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Mataram, Jalan Majapahit No 62, Mataram

83125, Indonesia^2

Department of Chemistry, Faculty of Mathematics and Natural Sciences, Brawijaya University, East Java, Malang

65145, Indonesia^3

Department of Chemistry, Universitas Gadjah Mada, Sekip Utara, Yogyakarta

55281, Indonesia^4

关键词: Corrosion inhibition;    Corrosion inhibition efficiency;    Corrosion inhibition performance;    Electron withdrawing group;    Inhibitor efficiency;    Positive correlations;    Quantum parameters;    Theoretical calculations;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/546/3/032011/pdf
DOI  :  10.1088/1757-899X/546/3/032011

学科分类：自然科学（综合）

来源: IOP

【 摘 要 】

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.