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Yana Maolana Syah
Biochemistry Research Division, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung
Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Earth & Planetary Sciences Energy Environmental Science Immunology & microbiology Industrial & Manufacturing Engineering Materials Science & Nanotechnology Mathematics Mechanical Engineering Physics

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Journal : Bulletin of Chemical Reaction Engineering

 1 
DFT Study on the Reaction Mechanism of Cyclization of 2-Hydroxy Chalcone Catalyzed by Bronsted Acid with M06-2X Functional Suci Zulaikha Hildayani; Muhamad Abdulkadir Martoprawiro; Yana Maolana Syah
Bulletin of Chemical Reaction Engineering & Catalysis 2021: BCREC Volume 16 Issue 4 Year 2021 (December 2021)
Publisher : Department of Chemical Engineering - Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.9767/bcrec.16.4.11487.796-803

Abstract

Flavanones are one of the flavonoid group that has wide variety of applications such as a precursors in drug discovery. In the laboratory, flavanone is often synthesized from chalcone compounds. The conversion of chalcone to flavanone can be catalyzed by bronsted acid. The reaction mechanism for this process is proposed through the Michael addition reaction, however, the energetic details and the rate determining step for this reaction is not certainly known. This research aimed to investigate the reaction mechanism for chalcone-flavanone conversion with the present of bronsted acid as catalyst and also studied the effect of the solvent on the reaction energy profile with computational method. In this study, the modeling of the reaction mechanism for the said reaction was carried out using the DFT computational method with M06-2X functional. The computation was done both in the gas phase and in present of the solvent effect using the PCM models. The results showed that the mechanism of chalcone-flavanone conversion occurred in three steps which are protonation, cyclization, and then tautomerization. Based on these calculations, the rate determining step was the tautomerization reaction, which exhibited the same results with or without the solvent effects. Copyright © 2021 by Authors, Published by BCREC Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0). 
Co-Authors A.A. Ketut Agung Cahyawan W Achmad Saifuddin Noer Affrida Affrida Aisyah Aisyah Aisyah Aisyah Alan Jefferson Aliefman Hakim Asep Aripin Asep Kadarohman Azzania Fibriani Bambang Ariwahjoedi Buchari Buchari Buchari Buchari Bunbun Bundjali Deana Wahyuningrum Debbie Soefie Soefie Dessy Natalia Devitri Amisa Dian Nugraheni Didin - Mujahidin Didin Mujahidin Didin Mujahidin Didin Mujahidin Didin Mujahidin Didin Mujahidin Didin Mujahidin Didin Mujahidin Dikhi Firmansyah Eliza Eliza Elvira Hermawati Elvira Hermawati Emilia L Ghisalberti Emilia L. Ghisalberti Emilio L Ghisalberti Endang Rosdiana Eri Bachtiar Eri Bakhtiar Euis Holishotan Hakim Euis Holisotan Hakim Euis Holisotan Hakim Euis Holisotan Hakim Euis Holisotan Hakim Euis Holisotan Hakim Euis Holisotan Hakim Euis Holisotan Hakim Euis Holisotan Hakim Euis Holisotasn Hakim Feraliana Feraliana Ferlinahayati Ferlinahayati Firdaus, Firdaus Hanapi Usman Hartiwi Diastuti Hartiwi Diastuti Hartiwi Diastuti Haryoto Haryoto Hendra Helmanto Hernandi Sujono Hiromitsu Takayama Hiromitsu Takayama I Dewa Agung Panji Dwipayana I Nyoman Adi Winata Ihsanawati Ihsanawati Ikram M. Said Ilim Ilim Ilimu, Edi Iqbal M. Choudhary Jalifah Latip Jalifah Latip Joko Santoso Kholifatu Rosyidah Laily Bin Din Lia Dewi Juliawati Lia Dewi Juliawati Lia Dewi Juliawaty Lia Dewi Juliawaty Lia Dewi Juliawaty Liliasari Liliasari Lukman Makmur Lukman Makmur Lukman Makmur Lukman Makmur Lukman Makmur Lukman Makmur M I Choudhary Marc Jeannin Mariko Katajima Mariko Kitajima Mariko Kitajima Marlia Singgih Marlia Singgih Marlia Singgih Masatake Niwa Melina Melina Muhamad Abdulkadir Martoprawiro Muhammad N. Jalaluddin Muhtadi Muhtadi Nanik Siti Aminah Nia Sri Hardianti Nila Berghuis Tamaela Nila Berghuis Tamaela, Nila Berghuis Nizar Happyana Nizar Happyana Nordin Hj Lajis Norio Aimi Norio Aimi Norio Aimi Noviany Noviany Nunuk H Soekamto Nunuk Hariani Soekamto Purkan Purkan Reza Aditama Rusjdi Tamin Sadijah Achmad Sahidin . Sahidin Sahidin Senadi Budiman Siti Nurbayti Siti Zubaidah Sjamsul Arifin Achmad Sjamsul Arifin Achmad Sjamsul Arifin Achmad Sjamsul Arifin Achmad Sjamsul Arifin Achmad Sjamsul Arifin Achmad Sjamsul Arifin Achmad Sjamsul Arifin Achmad Soerya Dewi Marliyana Sri Atun Suci Zulaikha Hildayani Sukrido Sukrido Suwandri Suwandri Suwandri Suwandri Tia Setiawati Tjodi Harlim Tri Cahyanto Valentina Adimurti Valentina Adimurti Kusumaningtyas Wasinton Simanjuntak Windayani, Neneng Yaya Rukayadi Yuliana, Trisna Zakaria Zakaria