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All Journal Jurnal Fitopatologi Indonesia Jurnal Fisika Unand Jurnal Riset Kimia CHEMPUBLISH JOURNAL Lantanida Journal Jurnal Ilmu Fisika Journal Of Research and Education Chemistry (JREC) JURNAL KIMIA SAINTEK DAN PENDIDIKAN
Murdiman, Imelda
Jurusan Fisika, FMIPA, Universitas Andalas
Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Earth & Planetary Sciences Education Electrical & Electronics Engineering Energy Materials Science & Nanotechnology Medicine & Pharmacology Physics

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MODIFIKASI STRUKTUR ZAT WARNA KUINOLIN UNTUK MENINGKATKAN KINERJA SEL SURYA MENGGUNAKAN METODE DFT Elvira Deswita; Imelda Imelda; Rifky Farhan; Oesamah Oesamah
JURNAL KIMIA SAINTEK DAN PENDIDIKAN Vol. 5 No. 2 (2021): JURNAL KIMIA SAINTEK DAN PENDIDIKAN
Publisher : Program Studi Kimia - Universitas Sari Mutiara Indonesia

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Abstract

In this study, Quinoline-based D-H-A organic dye was used which consisted of 4 dyes with various donor chains of aniline (Q1), indoline (Q2), phenol (Q3) and coumarin (Q4). The calculation method used is the DFT/TD-DFT (Density Functional Theory/Time Dependent-DFT) method with a B3LYP / 6-31G basis set. The aim of this study was to determine the modification of the quinoline-based D-H-A dye with variations of the donor chains are efficient as a sensitizer on DSSC. Analysis based on the parameters of the bandgap, wavelength absorption, excitation energy, G-inject, G-reg, oscillator strength, dihedral angle, bond length, dipole moment, LHE and Voc. The result of the study show O2 with the name 6-(indolin-5-yl) quinoline-2-carboxylic acid is the best dye with a bandgap is 2,6204 eV, absorption wavelength is 566,80 nm, excitation energy is 2,1875 eV, G-inject is -3,114 eV, G-reg 0,1239 eV. Therefore, it can be concluded that the modification of quinoline dye to D-H-A type can improve the performance of DSSC.
ANALISIS AKTIVITAS ANTIOKSIDAN DAN SITOTOKSIK SENYAWA PELARGONIDIN SEBAGAI KANDIDAT OBAT MENGGUNAKAN METODE DFT (DENSITY FUNCTIONAL THEORY) Rifno Gusfri Ramadhan; Imelda Imelda; Resin Teja Kusuma; Dwi Syukur Phameswari
JURNAL KIMIA SAINTEK DAN PENDIDIKAN Vol. 5 No. 2 (2021): JURNAL KIMIA SAINTEK DAN PENDIDIKAN
Publisher : Program Studi Kimia - Universitas Sari Mutiara Indonesia

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The antioxidant properties of pelargonidin compounds were studied using the DFT/B3LYP/6-31G method in the gas phase and aqueous solvent. Toxicity analysis was studied using the OSIRIS Property Explorer program. Antioxidant measurement parameters such as BDE, IP, PDE, PA, and ETE values of pelargonidin compounds indicate that the suitable reaction mechanism in the process of radical inhibition by pelargonidin compounds is the SET-PT mechanism because it produces the smallest total energy of IP + PDE. The presence of water in the pelargonidin compound increased the BDE, IP, PDE, PA, and ETE values. Cytotoxic analysis showed that pelargonidin compounds are not mutagenic, do not cause irritation, do not cause tumors, and do not cause interference with the reproductive system. Pelargonidin has a drug score of 0.43 which indicates that pelargonidin is a potential drug candidate.
Penghambatan Korosi Melalui Adsorpsi Ekstrak Kulit Kakao (Theobroma cacao) pada Permukaan Baja: Metode Eksperimen dan DFT Apriska Prameswari; Dahyunir Dahlan; Yuli Yetri; Imelda
Jurnal Ilmu Fisika Vol 15 No 1 (2023): March 2023
Publisher : Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25077/jif.15.1.56-65.2023

Abstract

Steel surface coating has been carried out using the immersion method in an inhibitor of cacao (Theobroma cacao) peel extract for 24, 72, 120, and 168 hours. The corrosion treatment was performed using HCl with different immersion time of 48, 96, and 144 hours after coating process with the inhibitor. Corrosion testing with the weight loss method gave the best results with the lowest corrosion rate of 0.2972 mg.cm2/hour and inhibition efficiency of 74.7128% for steel samples with the longest immersion time in inhibitor. Optical microscopy and SEM images indicated that the longer the immersion time in the inhibitor, the better (i.e., fewer holes and cracks) the surface morphology of the steel. The appearance of four sharp peaks in the XRD diffractogram indicated that the samples with the lowest corrosion rate produced Fe and C crystalline phases due to the reaction between the steel surface and the inhibitor. A quantum chemical analysis using the DFT (Density Functional Theory) method also produced a fairly high inhibition efficiency and was close to the experimental results of 80.2098%.
Co-Authors Afrizal Afrizal Annisa Wulandari Apriska Prameswari Dahyunir Dahlan Deswati Deswati Dwi Syukur Phameswari Elistia Liza Namigo, Elistia Elvira Deswita Emriadi - Hermansyah Aziz honesti putri Mai Efdi Oesamah Oesamah Resin Teja Kusuma Rifky Farhan Rifno Gusfri Ramadhan Suryani, Hamzar Sutoyo Sutoyo TRIMURTI HABAZAR Yuli Yetri Yulia - Yulmira Yanti Zurai Resti