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All Journal VALENSI Jurnal Natur Indonesia Jurnal Matematika & Sains Jurnal Fisika Unand Jurnal Riset Kimia Majalah Kulit, Karet, dan Plastik Journal of Aceh Physics Society ODONTO Dental Journal EduChemia: Jurnal Kimia dan Pendidikan Jurnal Litbang Industri CHEMPUBLISH JOURNAL ALCHEMY Jurnal Penelitian Kimia Indonesian Journal of Chemistry Indonesian Journal of Pure and Applied Chemistry Jurnal Ilmu Fisika Jurnal Riset Teknologi Pencegahan Pencemaran Industri Warta Pengabdian Andalas: Jurnal Ilmiah Pengembangan Dan Penerapan Ipteks Hydrogen: Jurnal Kependidikan Kimia REACTOR : Journal of Research On Chemistry And Engineering AJARCDE (Asian Journal of Applied Research for Community Development and Empowerment) Jurnal Litbang Industri Andalas Dental Journal SAINTI: Majalah Ilmiah Teknologi Industri Aceh International Journal of Science and Technology Jurnal Katalisator Odonto dental journal Jurnal Penelitian Kehutanan Wallacea Journal of The Indonesian Society of Integrated Chemistry Jurnal Kimia Unand
Emriadi -
Chemistry Department Faculty Of Mathematics And Natural Sciences Universitas Andalas
Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Control & Systems Engineering Decision Sciences, Operations Research & Management Dentistry Earth & Planetary Sciences Education Electrical & Electronics Engineering Energy Engineering Environmental Science Health Professions Industrial & Manufacturing Engineering Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Physics Social Sciences Other

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Theoretical Analysis of Iron Corrosion Inhibition by Phytocasins using Density Functional Theory (DFT) Method Imelda Imelda; Emriadi Emriadi; Putri Syifa Sabrina; Dwi Ningsih Ostari
EduChemia: Jurnal Kimia dan Pendidikan Vol 11, No 1 (2026)
Publisher : Department of Chemistr Education Faculty of Teacher Training and Education Universitas Su

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62870/educhemia.v11i1.31892

Abstract

Phytocasin is a group of phytoalexin compounds that are synthesized and accumulate in plant cells after microbial infection. In this study, the Gaussian 16 W program package with the density functional theory (DFT) calculation method and the B3LYP/6-31G basis sets were used. The inhibitor molecules used were phytocasin A, B, C, D and E, differences in the positions of the hydroxyl (-OH) and carbonyl (C=O) groups in ring A. The analysis was carried out in the gas phase and water solvent. The results of quantum parameter calculations revealed that phytocasin has favorable electronic characteristics as an inhibitor, such as a relatively small band gap, low ionization potential, low electronegativity, indicating strong electron donation, low chemical hardness and high softness, increasing its surface reactivity. Electron transfer confirms the efficiency of charge exchange with Fe, supported by strong energy interaction and low back-donation transfer. Molecular electrostatic potential (ESP) analysis revealed carbonyl and hydroxyl groups as the dominant adsorption centers because of the highly electronegative region. The results of the calculations of bond energy, bond length and thermodynamic parameters indicate that phytocasin strongly and spontaneously interacts with Fe. These findings indicate that phytocasin is a beneficial natural iron corrosion inhibitor. The best phytocasin with potential as an iron corrosion inhibitor in the gas phase is phytocasin E, and in aqueous solvents, it is phytocasin B. The inhibitory reactivity of phytocasin in solvents is greater than that in the gas phase.
Sintesis Senyawa Aurivillius Ca1-xBi3,5+xLa0,5Ti4-xMnxO15: Struktur dan Sifat Dielektrik Zulhadjri Zulhadjri; Rini Ramadhani; Aulia Arivin Billah; Syukri Arief; Emriadi Emriadi
ALCHEMY Jurnal Penelitian Kimia Vol 14, No 1 (2018): March
Publisher : UNIVERSITAS SEBELAS MARET (UNS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/alchemy.14.1.14476.143-151

Abstract

Sintesis senyawa feroelektrik yang berbasis fasa Aurivillius berlapis empat (n = 4) yang didadah kation La3+ dan Mn3+, Ca1-xBi3,5+xLa0,5Ti4-xMnxO15 dengan x = 0, 0,2, 0,4, 0,6, 0,8, dan1 telah dilakukan dengan teknik lelehan garam. Karakterisasi produk dengan difraksi sinar-X (XRD) menunjukkan bahwa fasa tunggal Aurivillius ditunjukkan oleh sampel dengan x = 0, 0,2, 0,4, dan 0,6. Refinement struktur dengan teknik Le Bail diketahui bahwa senyawa Aurivillius yang terbentuk sesuai dengan simetri ortorombik dan grup ruang A21am. Analisis dengan Scanning Electron Microscopy (SEM) untuk semua sampel memperlihatkan morfologi sampel berupa lempengan yang merupakan ciri khas senyawa Aurivillius. Nilai konstanta dielektrik sampel dan konduktivitasnya mengalami kenaikan dengan meningkatnya x. Konduktivitas paling tinggi dimiliki oleh sampel x = 0,2 yang diperkirakan akibat adanya interaksi pertukaran ganda (double exchange) antara Mn3+ dan Mn4+.Synthesis of Aurivillius Compounds Ca1-xBi3,5 + xLa0,5Ti4-xMnxO15: Structure and Dielectric Properties. Synthesis of ferroelectric compounds based on a four-phase Aurivillius phase (n = 4) which is doped with La3+ and Mn3+ cations, Ca1-xBi3,5+xLa0,5Ti4-xMnxO15 with x = 0, 0.2, 0.4, 0.6, 0 , 8, and 1 were carried out by molten salts technique. Characterization of products using X-ray diffraction (XRD) revealed that the single phase Aurivillius was shown by the samples with x = 0, 0,2, 0,4, and 0,6. The results of refinement show that the Aurivillius phase formed has orthorhombic symmetry with A21am space group. Morphology analysis by scanning electron microscopy (SEM) for all samples shows the plate-like as the characteristic of Aurivillius compounds. The value of dielectric constant and conductivity of the samples increases as increase of x. The conductivity of x = 0.2 is the highest predicted due to the interaction of double exchange between Mn3+ and Mn4+.
Co-Authors A, Hermansyah AA Sudharmawan, AA Ade saputra Ade Saputra Adlis Santoni Admin Alif Admin Alif Admin Alif Admin Alif Afdhal Muttaqin Afrizal Afrizal Ahmad Darmawi Alfi Asben Alif, Admin Amelia Amir Annisa Wulandari Anwar Kasim Arianti, Yuliana Athiyya Husna Aulia Arivin Billah Aura, Selfi Monica Azimatur Rahmi Bambang Ristiono Bustanul Arifin BUSTANUL ARIFIN Delfi Silvia Della Rosalynna S. Deswati Deswati DIAN LESTARI Dwi Ningsih Ostari Eli Susanti Eni Rahmi Fajarandi, Nabiel Fauzia, Syiffa Fitria Ramadhani G Gunawarman, G Gita Rachmad Wibowo Gusniardi, Vira Anggita Hemansyah Aziz Hermansyah A Hermansyah Aziz Hilda Sartika I Imelda Ibnu Irawan Ida Ayu Putu Sri Widnyani Imelda Imelda Imelda Imelda Indah Wulandari Islami, Dini Muthi'ah Joni, Rahma Kazuhiro Manseki Khalishah, Salwa Kodir, Ade Ismail Abdul Kosno Supriyanto Lidia Gusfi Marni Mai Efdi Mai Efdi Maria Erna Maria Erna Maria Erna Kustyawati Marliani, Indah Tika Marniati Salim Maryam, Maryam Matlal Fajri Alif Mohd Jain Noordin Murniwati Murniwati Nabiel Fajarandi Nalwida Rozen Netri Elisma Novelina Novesar Jamarun Novesar Jamarun Novesar Jamarun Nurul Trinanda Rizal Olly Norita Tetra Pradiwi, Nailatul Zahrah Putri Arwanda Putri Ramadhani Putri Ramadhani, Putri Putri Syifa Sabrina Putri Yolanda Putri, Sanaq Elfira Rahmayeni Rahmiana Zein Redha Fauzana Refinel - Rini Ramadhani Ruri Wijayanti S Syukri Safni Safni Sanaq Elfira Putri Sari Wahyuni Sartika, Hilda Savira Nurul Hayuni Silvia, Delfi Solly Aryza Sri Handani Sri Mutiar Sri Mutiar Sri Wildani Suryati Suryati Suryati Suryati Suryati Susanti, Eli Syiffa Fauzia Syukri - Syukri Arief Syukri Arief Syukri Syukri Takashi Sugiura Vira Anggita Gusniardi Wellia, Diana Vanda Wibowo, Gita Rachmad Wildani, Sri Wulandari Wulandari Yeni Stiadi Yetria Rilda Yola Azli Perdana Yuli Yetri Yuliana Arianti Yulizar Yusuf Yulizar Yusuf Zilfa Zilfa Zulhadjri Zulhadjri