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All Journal EKSAKTA: Journal of Sciences and Data Analysis Bulletin of Chemical Reaction Engineering & Catalysis Indonesian Journal of Chemistry JPSCR : Journal of Pharmaceutical Science and Clinical Research Jurnal Pijar MIPA Khazanah: Jurnal Mahasiswa Bulletin of Chemical Reaction Engineering & Catalysis
Muhammad Arsyik Kurniawan
Chemistry Department, Universitas Islam Indonesia, Yogyakarta, 55581
Religion Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Earth & Planetary Sciences Economics, Econometrics & Finance Education Electrical & Electronics Engineering Engineering Environmental Science Industrial & Manufacturing Engineering Languange, Linguistic, Communication & Media Law, Crime, Criminology & Criminal Justice Materials Science & Nanotechnology Mathematics Mechanical Engineering Medicine & Pharmacology Physics Public Health Social Sciences

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Journal : Indonesian Journal of Chemistry

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Influence of Macrocyclic Ring Size on the Corrosion Inhibition Efficiency of Dibenzo Crown Ether: A Density Functional Study Saprizal Hadisaputra; Saprini Hamdiani; Muhammad Arsyik Kurniawan; Nuryono Nuryono
Indonesian Journal of Chemistry Vol 17, No 3 (2017)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (516.07 KB) | DOI: 10.22146/ijc.26667

Abstract

The effect of macrocycle ring size on the corrosion inhibition efficiency of dibenzo-12-crown-4 (DB12C4), dibenzo-15-crown-5 (DB15C5), dibenzo-18-crown-6 (DB18C6), dibenzo-21-crown-7 (DB21C7) and dibenzo-24-crown-8 (DB24C8) have been elucidated by mean of density functional calculation at B3LYP/6-31G(d) level of theory in the gas and aqueous environment. The quantum chemical parameters including the frontier orbital energies (EHOMO, ELUMO), ionization potential (I), electron affinity (A), the absolute electronegativity (χ), hardness (η), softness (σ), and the fraction of electron transferred (ΔN) are positively correlated to the corrosion inhibition efficiency (IE%) of the studied crown ethers. The calculation results indicate that DB24C8 exhibits the highest corrosion inhibition efficiency, whereas DB12C4 exhibits the lowest corrosion inhibition efficiency. The results of this study will contribute to design crown ethers potential as corrosion inhibitors.
Co-Authors Aqidatul Izzah Argo Khoirul Anas Febi Indah Fajarwati Galih Dwiki Ramanda Mayla Nur Fatima Nuryono Nuryono Rohini Pujiarti Rosani Fikrina Sandy Yudha Pratama Saprini Hamdiani Saprizal Hadisaputra Shery Glennita Van Leun Tri Cantikasari