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Journal : Al-Kimia

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 Abed Nego Purba Adinata , Septian Aditya Ramadhani Aji, Galih Prasetya Alfanaar, Rokiy Alfanaar, Rokiy Aliya Al-Hadi, Risfa Aman Sentosa Panggabean Amelia Natalia, Wita Anggraeni, Maya Erliza Apriani , Resti Ardhani, Zaliari Nafisa Ariefin, Mokhamat Averro , Franzois Br Siringo-ringo, Florens Cahyani, Risfiah Ruli cemara, Tutus Septiani Chuchita Damsyik, Akhmad Dicky Perwira Ompusunggu Dongoran, Junita Efriyana oksal Elsandika, Gabriela Elvina Dhiaul Iftitah Erwin Prasetya Toepak Erwin Prasetya Toepak Erwin Prasetya Toepak Esra Noviyanti Br. Karo Ester Damayanti Manik Fatchiyatun Ni’mah Febriana Kesuma, Ruth Febriyanti , Elfrida Hakim, Muh. Supwatul Hasanul Haq, Muhammad Ipah2, Puja Iqbal, Rendy Muhamad Isaura Silalahi, Anastasya Junita Dongoran Karelius Karelius Komara, Nisa Kartika Krissilvio, Eka Jhonatan Kristina , Dhea Gresela Lilis Rosmainar Luviany, Mahwahdah Made Dirgantara Manurung, Tety Wahyuningsih Mauliyani Miranti Maya Sylvani Mokhamat Ariefin Muhammad Hilmi Afthoni Muhammad Irmawan Nababan, Jessicca Nainggolan, Yuni Nanda Nanda Natania Gracia, Amanda Nurliani, Navila Oksal, Efriyana Okta Prianus Paksi, Pandu Gizta Rapi Pebriani, Nova Prahasti, Meidhita Pramudita, Dimas Pratama, Gilang Anggara Prianus, Okta Priscilia , Mei Shinta Prisnanda, Risky Purba, Abed Nego Putri , Dwi Chandri Kurnia Putri, Hanna Della Rahmi Wulandari, Oktavia Retno Agnestisia Riandy Putra Rizki Rachmad Saputra Ryu Pratiwi, Djihan Savitri, Afridha Cita Simangunsong, Sri Yulandari Simbolon, Wenika Siti Unvaresi Misonia Beladona Steven , Kur Yehezkiel Sugiani, Tina Sulistiawati, Putri Suma, Joy Angel Aria Tanggara , Revi Hidayatullah Tesalonika, Lidya Tety Wahyuningsih Manurung Titik Andriani, Titik Toepak, Erwin Prasety Utami Irawati Wahyuningsih Manurung, Tety Wati, Laely Septiya Ysrafil, Ysrafil Yuliana Yuliana Yuliana Yuneta Yuyun Yuniarti, Yuyun Zahra, Laila Zimon Pereiz