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All Journal CAKRA KIMIA (Indonesian E-Journal of Applied Chemistry) Jurnal Kimia (Journal of Chemistry) Alchemy : Journal of Chemistry Pharmaciana: Jurnal Kefarmasian CHEMICA Jurnal Teknik Kimia The Journal of Pure and Applied Chemistry Research Jurnal Kimia dan Kemasan JPM17: Jurnal Pengabdian Masyarakat EduChemia (Jurnal Kimia dan Pendidikan) CHEMPUBLISH JOURNAL ALCHEMY Jurnal Penelitian Kimia JMM (Jurnal Masyarakat Mandiri) Walisongo Journal of Chemistry Jurnal Pengabdian Al-Ikhlas Abdimas: Jurnal Pengabdian Masyarakat Universitas Merdeka Malang JAPI (Jurnal Akses Pengabdian Indonesia) Jurnal Kimia dan Kemasan Journal of Multidisciplinary Applied Natural Science JAPI: Jurnal Akses Pengabdian Indonesia Journal of Peat Science and Innovation (JPSI) Nanggroe: Journal Of Scholarly Service Jurnal Pengabdian Masyarakat Charitas Nanggroe: Journal of Scholarly Service
Alfanaar, Rokiy
Department Of Chemistry, Faculty Of Mathematic And Natural Sciences, Universitas Palangka Raya, Palangka Raya-73111 (Indonesia)
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Journal : Walisongo Journal of Chemistry

 1 
Molecular Modelling Based on TD-DFT Applied to UV Spectra of Coumarin Derivatives Mokhamat Ariefin; Rokiy Alfanaar
Walisongo Journal of Chemistry Vol 6, No 1 (2023): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v6i1.15696

Abstract

The optimization of geometry and electronic transition of seven coumarin derivatives for sunscreen activity have been conducted using Orca. DFT methods is applied to find optimum geometry and parameter data is measured like bond length and bond angle. TD-DFT is conducted to get electronic transition to get ultraviolet (UV) spectra. The result shows that the coumarin derivative transition type is n to π* and π to π*. All coumarin exhibits the properties of UV-B protection, however, two out of seven show properties as a UV-A protection. The energy difference HOMO-LUMO shows that coumarin with isopropyl substituent has the smallest energy gap, around 0.1559, whereas coumarin with fluorine atom substituent has the biggest energy gap.
Co-Authors Arif Cahyo Imawan Chresiani Destiana Yoedistira Chresiani Destianita Yoedistira Chresiani Yoedistira Devi Natalia Dion Notario E. Monica Efriyana oksal Elda Alyatikah Fatchiyatun Ni’mah Fatiqin, Awalul Febri Nur Ngazizah FX Haryanto Susanto Gatut Ari Wardani Indri Susanti Iqbal, Rendy Muhamad Jumina Jumina Karyadi Karyadi Kestrilia Rega Prilianti Krisfian Tata Aneka Priyangga Lilis Rosmainar M. H. Afthoni Marvin Horale Pasaribu Melany Melany Miranti Maya Sylvani Mokhamat Ariefin Monica, Eva Muhammad Hilmi Afthoni Mulani Jeni Lestari Tampubolon Mu’afa Purwa Arsana P. N. Alfiyandri Pandu Gizta Rapi Paksi Rahman, Sudarman Rasidah Rasidah Riaa Safitri Riandy Putra Rollando, Rollando Ruth Febriana Kesuma Ruth Febriana Kesuma Shesanti Citra Riana Siti Unvaresi Misonia Beladona Sri Juari Santosa Sultan Arif Rahmadianto Tety Wahyuningsih Manurung Thathit Suprayogi W. Swastika Yahya Febrianto Yehezkiel Steven Kurniawan Yudhi Ekakristian Sahari Yuniati, Yuyun Yuyun Yuniati Yuyun Yuniati Zuri Rismiarti Zuri Rismiarti