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Journal : Walisongo Journal of Chemistry

Molecular Modelling Based on TD-DFT Applied to UV Spectra of Coumarin Derivatives Ariefin, Mokhamat; Alfanaar, Rokiy
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 Adi, Mika Agung Samudra Ahmad Rifai Al-Hadi, Risfa Aliya Ansori Rahman Arif Cahyo Imawan Arsana, Mu afa Arsana, Mu’afa Purwa Arsana, Mu’afa Purwa Ayu, Regina Wahyudyah Sonata Aziza, S. Alfiyah Nur Chresiani Destiana Yoedistira Chresiani Destianita Yoedistira Chresiani Destianita Yoedistira Chuchita, Chuchita Citrariana, Shesanthi Citrariana, Shesanti Defilia Anogra Riani Desindria, Galang Rizdho Devi Natalia Dewi, Apriana Dion Notario Dita Monita E. Monica Efriyana oksal Elda Alyatikah Elfrida Roulina Simanjuntak Elon Jipasca Fatah, Abdul Hadjranul Fatchiyatun Ni’mah Fatiqin, Awalul Febri Nur Ngazizah Febriana Kesuma, Ruth Ferry Purwanto Gatut Ari Wardani Gerung, Jenny Blessia Gunawan, Yohanes Edy Haq, Muhammad Hasanul I Nyoman, Sudyana, Indri Susanti Iqbal, Rendy Muhamad Iqbal, Rendy Muhamad Isaura Silalahi, Anastasya Jipasca, Elon Jumiati Jumiati Jumiati Jumina Jumina Karelius, Karelius Karyadi Karyadi Karyadi Karyadi Kestrilia Rega Prilianti Krisfian Tata Aneka Priyangga Kurniawan, Yehezkiel Steven Lilis Rosmainar Lilis Rosmainar Mariasa, Joice Cleriska Markus Angkawijaya Marvin Horale Pasaribu Melany Melany Miranti Maya Sylvani Mokhamat Ariefin Monica, Eva Monita, Dita Muhamad Iqbal, Rendy Muhamad Taufik Hidayat Muhammad Hilmi Afthoni Muhammad Rifqi Shodri Mulani Jeni Lestari Tampubolon Mu’afa Purwa Arsana Mu’afa Purwa Arsana Nababan, Jessicca Nainggolan, Yuni Natania Gracia, Amanda Ngazizah, Febri Nur Norhusna, Norhusna Nur Hidayat Oksal, Efriyana P. N. Alfiyandri Pandu Gizta Rapi Paksi Parametta, Vidya Pramudita, Dimas Putri Wineni Putu Indrajaya Lembut Rahman, Ansori Rahman, Sudarman Rahmi Wulandari, Oktavia Rasidah Rasidah Rasidah Rasidah, Rasidah Retno Agnestisia Riaa Safitri Riana, Shesanti Citra Riandy Putra Riani, Defilia Rizki Rachmad Saputra Rollando, Rollando Ruth Febriana Kesuma Ruth Febriana Kesuma Ryu Pratiwi, Djihan Sahari, Yudhi Ekakristian Sandi Mahesa Yudhantara Saputra, Mika Adi Sari Namarito Simarmata Shesanti Citra Riana Shesanti Citra Riana Shodri, Muhammad Rifqi Simajuntak, Ruth Riama Simbolon, Wenika Siti Sunariyati Siti Unvaresi Misonia Beladona Solly Aryza Sri Juari Santosa Steven , Kur Yehezkiel Sugiani, Tina Sulistia, Tiya Sultan Arif Rahmadianto Susanto, FX. Haryanto Tety Wahyuningsih Manurung Thathit Suprayogi Titik Andriani, Titik Utami Irawati W. Swastika Wahyu Nugroho Wahyuningsih Manurung, Tety Wilda, Robiatul Witari Yahya Febrianto Yanetri Asi Nion, Yanetri Asi Yoedistira, Chresiani Yoedistira, Chresiani Destiana Yohanes Edi Gunawan Yosaeunike, Vitatani Yudhi Ekakristian Sahari Yulita, Elia Yuneta Yuyun Yuniarti, Yuyun Yuyun Yuniati Yuyun Yuniati Zaki, Azmi Malya Zimon Pereiz Zuri Rismiarti Zuri Rismiarti