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All Journal JURNAL KIMIA SAINS DAN APLIKASI Alchemy : Journal of Chemistry CHEMPUBLISH JOURNAL Al-Kimia Walisongo Journal of Chemistry Jurnal Jejaring Matematika dan Sains Jurnal Sains dan Edukasi Sains Jurnal Bakti Untuk Negeri Nanggroe: Journal Of Scholarly Service Nanggroe: Journal of Scholarly Service Rafflesia Journal of Natural and Applied Sciences (RJNAS)
Mokhamat Ariefin
Department Of Chemistry, Faculty Of Mathematic And Sciences, University Of Palangka Raya
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Journal : Al-Kimia

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Theoritical Studies of Corossion Inhibition of Coumarin and Coumarin Derivative on Iron by Density Functional Theory Approaches Ariefin, Mokhamat; Pasaribu, Marvin Horale
Al-Kimia Vol 11 No 1 (2023): JUNE
Publisher : Study Program of Chemistry - Alauddin State Islamic University of Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/al-kimia.v11i1.38217

Abstract

Corrosion of iron is a persistent problem that affects its structural integrity and durability in various industrial applications. The design of effective corrosion inhibitors is crucial for mitigating aluminum corrosion. In recent years, coumarin derivatives have shown promising potential as corrosion inhibitors for iron due to their unique chemical properties. In this research, we employ density functional theory (DFT) calculations to investigate electrochemical parameters of coumarin derivatives on iron corrosion. Coumarin (a) and its derivative: hymechromone (b), esculetin (c), and scopoletin (d) are analyzed using DFT calculation. Some descriptor is used to identify such as ionisation energy (I), electron affinity (A), EHOMO, ELUMO, Egap, electronegativity ( ), hardness ( ), number of fraction electron transferred ( N). Based on the EHOMO, ELUMO, Egap, electronegativity ( ), hardness ( ), the order of inhibitor potential of coumarin and it derivative is c > d > b > a. However, based on the number of fractional electrons transferred ( N), the potential inhibitor of coumarin and it derivative are c > b > d > a.
Co-Authors Alfanaar, Rokiy Efriyana oksal Fatchiyatun Ni’mah Lidya Tesalonika Marvin Horale Pasaribu Oksal, Efriyana Risfa Aliya Al-Hadi Rizki Rachmad Saputra Tety Wahyuningsih Manurung Tety Wahyuningsih Manurung Tety Wahyuningsih Manurung Vety Sri Harlinda Ayudha