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All Journal Jurnal Kimia Mulawarman Chemistry Indonesian Journal of Chemical Research MITRA: Jurnal Pemberdayaan Masyarakat Eksakta : Berkala Ilmiah Bidang MIPA Molekul: Jurnal Ilmiah Kimia Jurnal Gema Ngabdi Jurnal Warta Desa (JWD) Jurnal Teknik Kimia dan Lingkungan Molekul: Jurnal Ilmiah Kimia Jurnal Farmasindo: Jurnal Penelitian dan Pengabdian Masyarakat Innovation for Community Service Journal
Maahury, Mirella Fonda
Chemistry Department Mathematics And Natural Science Faculty Pattimura University
Agriculture, Biological Sciences & Forestry Humanities Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Economics, Econometrics & Finance Education Energy Engineering Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Mathematics Mechanical Engineering Medicine & Pharmacology Public Health Social Sciences Other

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Journal : Jurnal Kimia Mulawarman

 1 
Perhitungan komputasi potensi Lawsone dan turunannya sebagai material aktif pada sel surya tersensitisasi zat warna Mirella Fonda Maahury; Muhamad Abdulkadir Martoprawiro
JURNAL KIMIA MULAWARMAN Vol 17 No 1 (2019)
Publisher : Jurusan Kimia Fakultas Matematika dan Ilmu Pengetahuan Alam Universitas Mulawarman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30872/jkm.v17i1.846

Abstract

Lawsone is a dye which found in henna plant. Computational calculations have been done for the lawsone and its derivatives. This computational calculation aims to obtain a stable optimized structure and electronic properties to predict potency of lawsone as a photosensitizer in dye sensitizer solar cell. Computational calculation were using DFT for geometry optimization ground state and TDDFT for single point calculation excitation state. Both state for calculation using B3LYP functional and 6-311G(d,p) as basis set. The calculation in gas phase. Geometry optimization obtain lawsone structure is planar. The present of functional methoxy and hydroxy causing decresing and increasing of bond length. Based on electronic properties, such as excitation energy, maximum absorption wavelength and percentage excitation, L0 has better potential as active material in dye sensitized solar cell.
Molecular Structure And Electronic Properties Of Eugenol And Its Analogues Using Dft Mirella Fonda Maahury; Muhammad Abdulkadir Martoprawiro; Veliyana Londong Allo
JURNAL KIMIA MULAWARMAN Vol 19 No 2 (2022)
Publisher : Jurusan Kimia Fakultas Matematika dan Ilmu Pengetahuan Alam Universitas Mulawarman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30872/jkm.v19i2.1123

Abstract

Eugenol is the active molecule naturally found in clove oil. The calculations have been done for the eugenol and its derivatives computationally. This computational calculation aims to obtain a stable structure and electronic properties of eugenol, methyl eugenol, and acetyl eugenol. The computational calculation used DFT for geometry optimization in the gas phase using B3LYP functional and 6-31G(d) as the basis set. The optimized structure of eugenol and its derivatives is not planar. The presence of methoxy replacing hydroxy increases the bond length and decreases the bond angle and the dihedral. The electronic properties such as atomic charge and density of HOMO-LUMO show the difference between the three molecules.
Co-Authors A. Netty Siahaya Allo, Veliyana Londong Amos, Matthew Adi Honey Baharudin, Muhammad Daswar A. Catherina M. Bijang Catherina M. Bijang Fensia A. Souhoka Fensia Analda Souhoka Hanoch J Sohilait Hasanela, Nurani I Wayan Sutapa Ivonne Telussa Jakmola, Vikash Joris, Shielda Natalia Kapelle, Imanuel B. D. Khalid, Ahmad Khudzairi Latuihamallo, Threbelin Anacovic Lawdrian Latupeirissa, Jolantje Lilipaly, Eka Rahmat Mahayani Anthonia Putera Mario R. Sohilait Matheis F. J. D. P. Tanasale Muhamad Abdulkadir Martoprawiro Muhamad Abdulkadir Martoprawiro Muhammad Abdulkadir Martoprawiro Nikmans Hattu Rahadian Zainul Rahayu Rahayu Rahayu Rahayu Rebezov, Maksim Sapulet, Sisca Madona Sapulete, Sisca Madona Sekewael, Serly Jolanda Semuel Simra Pada Semuel Simra Pada Sohilait, Mario Rowan Sri, Dewi Yusthinus T. Male