Bulletin of Chemical Reaction Engineering and Catalysis最新文献

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Molecular Interaction Analysis of COX-2 Against Aryl Amino Alcohol Derivatives from Isoeugenol as Anti Breast Cancer using Molecular Docking COX-2对异丁香酚芳基氨基醇衍生物抗乳腺癌作用的分子对接分析
IF 1.5
Bulletin of Chemical Reaction Engineering and Catalysis Pub Date : 2021-09-30 DOI: 10.9767/BCREC.16.3.10324.581-587
Z. Zuhrufa, T. Julianto
{"title":"Molecular Interaction Analysis of COX-2 Against Aryl Amino Alcohol Derivatives from Isoeugenol as Anti Breast Cancer using Molecular Docking","authors":"Z. Zuhrufa, T. Julianto","doi":"10.9767/BCREC.16.3.10324.581-587","DOIUrl":"https://doi.org/10.9767/BCREC.16.3.10324.581-587","url":null,"abstract":"Breast cancer occurs due to uncontrolled cells proliferation. The Proliferation causes severe inflammatory which can be the initial stages of cancer symptoms. Aryl amino alcohol compounds from isoeugenol derivatives are proposed for the potential drugs of breast cancer. This study was conducted on iso-eugenol derivatives by adding carbonyl groups, hydroxyl groups, halide compounds and amines to determine the effect on anticancer activity through molecular docking studies. The molecular docking approach is carried out to see the interaction of ligands with protein compounds by using the minimized ligand energy bind with protein active site using protein data bank ID 5GMN. The docking result show that IE-Benzanilide-Cl (11) and IE-Benzanilide-OH (10) have the lowest binding energy (−8.3 kcal/mol and −8.6 kcal/mol) compare to another compounds. AdmetSAR computer simulations show that all compounds have very few toxic effects. The use of aryl amino alcohol derivatives (10 and 11) may be suggested as anti-breast cancer drugs. 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).","PeriodicalId":46276,"journal":{"name":"Bulletin of Chemical Reaction Engineering and Catalysis","volume":"16 1","pages":"581-587"},"PeriodicalIF":1.5,"publicationDate":"2021-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48146243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Selective Hydrogenation of Stearic Acid to 1-Octadecanol Using Bimetallic Palladium-Tin Supported on Carbon Catalysts at Mild Reaction Conditions 碳负载双金属钯锡在温和反应条件下选择性加氢硬脂酸制1-十八醇
IF 1.5
Bulletin of Chemical Reaction Engineering and Catalysis Pub Date : 2021-09-19 DOI: 10.9767/bcrec.16.4.11895.888-903
Rodiansono Rodiansono, Elisa Hayati, Atina Sabila Azzahra, M. Astuti, K. Mustikasari, S. Husain, S. Sutomo
{"title":"Selective Hydrogenation of Stearic Acid to 1-Octadecanol Using Bimetallic Palladium-Tin Supported on Carbon Catalysts at Mild Reaction Conditions","authors":"Rodiansono Rodiansono, Elisa Hayati, Atina Sabila Azzahra, M. Astuti, K. Mustikasari, S. Husain, S. Sutomo","doi":"10.9767/bcrec.16.4.11895.888-903","DOIUrl":"https://doi.org/10.9767/bcrec.16.4.11895.888-903","url":null,"abstract":"Bimetallic palladium-tin catalysts supported on microporous carbon (denoted as Pd-Sn(x)/C, loading amount of Pd = 5 wt% and x = Pd/Sn molar ratio; c.a. 3.0; 1.5; and 1.0) showed high selectivity in the hydrogenation of stearic acid towards 1-octadecanol (stearyl alcohol) under mild reaction conditions. Pd-Sn(x)/C catalysts were synthesized via the hydrothermal method at temperature of 150 °C for 24 h, and reduced with H2 at 400 °C for 3 h. Pd-Sn(1.5)/C catalyst exhibited the highest yield of stearyl alcohol (1-octadecanol) (up to 73.2%) at 100% conversion of stearic acid at temperature 240 °C, initial H2 pressure of 3.0 MPa, a reaction time of 13 h, and in 2-propanol/water solvent. The high selectivity of alcohols over Pd-Sn(1.5)/C catalyst can be attributed to the formation of bimetallic Pd-Sn alloy phases (e.g. Pd3Sn and Pd3Sn2) as obviously depicted by XRD analysis. The presence of co-promotor Sn and the formation of bimetallic may play a pivotal role in the high selectivity of 1-octadecanol. 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). ","PeriodicalId":46276,"journal":{"name":"Bulletin of Chemical Reaction Engineering and Catalysis","volume":" ","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48222709","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
ZnO-Activated Carbon Blended as a Catalyst for Oxidative Desulfurization of Dibenzothiophene ZnO活性炭作为二苯并噻吩氧化脱硫催化剂的研究
IF 1.5
Bulletin of Chemical Reaction Engineering and Catalysis Pub Date : 2021-09-17 DOI: 10.9767/bcrec.16.4.11797.881-887
W. Trisunaryanti, S. Sumbogo, Safa Annissa Novianti, D. A. Fatmawati, M. Ulfa, Y. L. Nikmah
{"title":"ZnO-Activated Carbon Blended as a Catalyst for Oxidative Desulfurization of Dibenzothiophene","authors":"W. Trisunaryanti, S. Sumbogo, Safa Annissa Novianti, D. A. Fatmawati, M. Ulfa, Y. L. Nikmah","doi":"10.9767/bcrec.16.4.11797.881-887","DOIUrl":"https://doi.org/10.9767/bcrec.16.4.11797.881-887","url":null,"abstract":"The problem of sulfur content in heavy oil is a challenge for researchers to meet the needs of environmentally friendly fuels. The catalyst preparation plays an important role in the desulfurization process. The synthesis of ZnO-activated carbon as a catalyst and its activity in oxidative desulfurization (ODS) reaction has been successfully carried out. In this work, the ZnO and activated carbon (AC) were blended by a solid-solid reaction. The ZnO, AC, and ZnO-AC were then characterized using acidity test with pyridine vapor adsorption, Fourier Transform Infra-Red (FTIR), X-ray Diffraction (XRD), Scanning Electron Microscope-Energy Dispersive X-Ray (SEM-EDX), and Surface Area Analyzer (SAA). ODS of dibenzothiophene (DBT) reaction was performed by using H2O2 under variation of the reaction time (30, 60, 120, and 150 min) for the ZnO-AC catalyst. The efficiency of ODS-DBT was analyzed by a UV-Visible spectrophotometer. The XRD analysis result showed that ZnO-AC blended displays new crystal peaks of Zn in the AC diffractogram. The surface area (734.351 m2/g) and acidity (4.8780 mmol/g) of ZnO-AC were higher than ZnO and AC themselves. ZnO-AC produced the highest efficiency of ODS-DBT which was 93.83% in the reaction time of 120 min. Therefore, the simple procedure of this physical blending was proved effective to homogenize between ZnO and AC into ZnO-AC so that it has good physicochemical properties as an ODS-DBT catalyst. 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). ","PeriodicalId":46276,"journal":{"name":"Bulletin of Chemical Reaction Engineering and Catalysis","volume":" ","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43141296","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 5
Size Selectivity of Anionic and Cationic Dyes Using LDH Modified Adsorbent with Low-Cost Rambutan Peel to Hydrochar 低成本红毛丹皮LDH改性吸附剂对阴离子和阳离子染料对烃类的选择性研究
IF 1.5
Bulletin of Chemical Reaction Engineering and Catalysis Pub Date : 2021-09-14 DOI: 10.9767/bcrec.16.4.12093.869-880
N. Normah, N. Juleanti, P. M. S. B. Siregar, A. Wijaya, N. Palapa, T. Taher, A. Lesbani
{"title":"Size Selectivity of Anionic and Cationic Dyes Using LDH Modified Adsorbent with Low-Cost Rambutan Peel to Hydrochar","authors":"N. Normah, N. Juleanti, P. M. S. B. Siregar, A. Wijaya, N. Palapa, T. Taher, A. Lesbani","doi":"10.9767/bcrec.16.4.12093.869-880","DOIUrl":"https://doi.org/10.9767/bcrec.16.4.12093.869-880","url":null,"abstract":"Modification of the layered double hydroxide of CuAl-LDHs by composite with hydrochar (HC) to form CuAl-HC LDH. Material characterization by XRD, FT-IR and SEM analysis was used to prove the success of the modification. The characterization of XRD and FT-IR spectra showed similarities to pure LDH and HC. Selectivity experiments were carried out by mixing malachite green, methylene blue, rhodamine-B, methyl orange, and methyl red to produce the most suitable methyl blue dye for CuAl-LDH, HC and CuAl-HC adsorbents. The effectiveness of CuAl-HC LDH as adsorbent on methylene blue adsorption was tested through several influences such as adsorption isotherm, thermodynamics, and adsorbent regeneration. CuAl-HC LDH adsorption isotherm data shows that the adsorption process tends to follow the Langmuir isotherm model with a maximum adsorption capacity of 175.439 mg/g with a threefold increase compared to pure LDH. The effectiveness of the adsorbent for repeated use reaches five cycles as evidenced by the maximum capacity regeneration data reaching 82.2%, 79.3%, 77.9%, 76.1%, and 75.8%. 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). ","PeriodicalId":46276,"journal":{"name":"Bulletin of Chemical Reaction Engineering and Catalysis","volume":" ","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48557480","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 11
Graphite/NiO/Ni Electrode for Electro-oxidation of the Remazol Black 5 Dye 石墨/NiO/Ni电极电氧化雷马唑黑5染料
IF 1.5
Bulletin of Chemical Reaction Engineering and Catalysis Pub Date : 2021-09-10 DOI: 10.9767/bcrec.16.4.11702.847-856
Ni Made Wiratini, T. Triyono, W. Trisunaryanti, A. Kuncaka
{"title":"Graphite/NiO/Ni Electrode for Electro-oxidation of the Remazol Black 5 Dye","authors":"Ni Made Wiratini, T. Triyono, W. Trisunaryanti, A. Kuncaka","doi":"10.9767/bcrec.16.4.11702.847-856","DOIUrl":"https://doi.org/10.9767/bcrec.16.4.11702.847-856","url":null,"abstract":"Graphite/NiO/Ni electrode had been fabricated for the electro-oxidation of remazol black 5 dye. The electrode was synthesized by electrodeposition method. Electro-oxidation of 100 ppm remazol black 5 dye was carried out at various concentrations of NaCl, 0.025; 0.05; 0.1; 0.25; and 0.5 M, variations in electro-oxidation time were 15, 30, 45, and 60 minutes, and pH variations were 4, 6, and 8. Cyclic voltammetry test revealed that graphite/NiO/Ni electrode had higher electrocatalytic capability compared to graphite electrode. The X-ray diffraction (XRD) patterns showed the decreasing value of 2θ from 44.6° for Ni to 43.5° for NiO. Scanning Electron Microscopy-Energy Dispersive X-ray (SEM-EDX) showed that NiO/Ni deposited on the graphite surface in the form of solid grains and cracks, FTIR showed that δ(Ni−O) bond appeared at 582–511 cm−1. The decolorization efficiency of remazol black 5 for graphite/NiO/Ni electrode was 100% for 45 minutes of the electro-oxidation process, while the decolorization efficiency of remazol black 5 for graphite electrode was 99.74% for 60 minutes of the electro-oxidation process. 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).","PeriodicalId":46276,"journal":{"name":"Bulletin of Chemical Reaction Engineering and Catalysis","volume":" ","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43131522","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Synthesis, Crystal Structure of Tetra-Nuclear Macrocyclic Zn(II) Complex and Its Application as Catalyst for Oxidation of Benzyl Alcohol 四核大环Zn(II)配合物的合成、晶体结构及其在苯甲醇氧化催化剂中的应用
IF 1.5
Bulletin of Chemical Reaction Engineering and Catalysis Pub Date : 2021-09-06 DOI: 10.9767/bcrec.16.4.10978.839-846
L. Wang, Zi-Jian Wang, Meili Zhao, X. Tai, Jiangyong Ouyang, Yun-fei Li, Wei Zhang, Wenbin Jia
{"title":"Synthesis, Crystal Structure of Tetra-Nuclear Macrocyclic Zn(II) Complex and Its Application as Catalyst for Oxidation of Benzyl Alcohol","authors":"L. Wang, Zi-Jian Wang, Meili Zhao, X. Tai, Jiangyong Ouyang, Yun-fei Li, Wei Zhang, Wenbin Jia","doi":"10.9767/bcrec.16.4.10978.839-846","DOIUrl":"https://doi.org/10.9767/bcrec.16.4.10978.839-846","url":null,"abstract":"A new six coordinated tetra-nuclear macrocyclic Zn(II) complex, ZnL4(Phen)2 (1) (HL= 3-bromo-2-hydroxybenzaldehyde-pyridine-2-carbohydrazone, Phen = 1,10-phenanthroline) has been synthesized by the self-assembly of 3-bromo-2-hydroxybenzaldehyde-pyridine-2-carbohydrazone, Zn(CH3COO)2•2H2O, NaOH and 1,10-phenanthroline in water/ethanol (v:v = 1:3) solution. Complex 1 was characterized by elemental analysis, infra red (IR), and single-crystal X-ray diffraction (XRD) analysis. The results show that Zn1 and Zn1b ions are six-coordinated with a distorted octahedral geometric configuration by four O atoms of two different L ligands and two N atoms of two different L ligands, Zn1a and Zn1c ions are also six-coordinated with a distorted octahedral geometric configuration by two N atoms of two different L ligands, two N atoms of Phen ligands and two O atoms of two different L ligands. Complex (1) forms 3D network structure by the - interaction. The selective oxidation reactions of benzyl alcohols catalyzed by complex (1) was investigated. The highest benzyl alcohol conversion and benzaldehyde selectivity were obtained at 100 °C for 4 h under 5 bar of O2. 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). ","PeriodicalId":46276,"journal":{"name":"Bulletin of Chemical Reaction Engineering and Catalysis","volume":" ","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46209611","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 7
Bimetallic CoMo Nanoparticles Supported over Carbon-Zeolite Composites as Dibenzothiophene Hydrodesulfurization Catalyst 碳-沸石复合材料负载双金属CoMo纳米粒子作为二苯并噻吩加氢脱硫催化剂
IF 1.5
Bulletin of Chemical Reaction Engineering and Catalysis Pub Date : 2021-09-06 DOI: 10.9767/bcrec.16.4.11711.831-838
Z. Mohammadian, M. H. Peyrovi, N. Parsafard
{"title":"Bimetallic CoMo Nanoparticles Supported over Carbon-Zeolite Composites as Dibenzothiophene Hydrodesulfurization Catalyst","authors":"Z. Mohammadian, M. H. Peyrovi, N. Parsafard","doi":"10.9767/bcrec.16.4.11711.831-838","DOIUrl":"https://doi.org/10.9767/bcrec.16.4.11711.831-838","url":null,"abstract":"Cobalt molybdenum catalysts supported on novel activated carbon-HZSM-5 composites with different mass ratios were prepared by wet-impregnation method and pre-sulfided by CS2. Characterization of these catalysts was done using X-ray powder diffraction, Fourier transform infrared spectroscopy, N2 adsorption-desorption, and scanning electron microscope analytics. Their activity for the hydrodesulfurization reaction of dibenzothiophene was investigated at atmospheric pressure in the temperature range of 250–400 °C using the fixed-bed reactor with 0.5 g of each powder and pre-sulfided with CS2. The highest conversion of dibenzothiophene at the temperature range of 300–400 °C was obtained for the CoMo/activated carbon-HZSM-5(1:1) catalyst. The best selectivity for cyclohexylbenzene, which is the dominant product according to gas chromatography results, was obtained at all temperatures using CoMo/activated carbon-HZSM-5(3:1) catalyst. 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).","PeriodicalId":46276,"journal":{"name":"Bulletin of Chemical Reaction Engineering and Catalysis","volume":" ","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47347519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Simultaneous Photocatalytic Esterification and Addition Reaction of Fatty Acids in Kemiri Sunan (Reutealis trisperma sp.) Oil over CuO/TiO2 Catalyst - A Novel Approach CuO/TiO2催化油中脂肪酸同时光催化酯化加成反应的新方法
IF 1.5
Bulletin of Chemical Reaction Engineering and Catalysis Pub Date : 2021-09-04 DOI: 10.9767/bcrec.16.4.11690.816-830
Athiek Sri Redjeki, S. Sukirno, S. Slamet
{"title":"Simultaneous Photocatalytic Esterification and Addition Reaction of Fatty Acids in Kemiri Sunan (Reutealis trisperma sp.) Oil over CuO/TiO2 Catalyst - A Novel Approach","authors":"Athiek Sri Redjeki, S. Sukirno, S. Slamet","doi":"10.9767/bcrec.16.4.11690.816-830","DOIUrl":"https://doi.org/10.9767/bcrec.16.4.11690.816-830","url":null,"abstract":"A novel approach, namely photocatalytic esterification and addition reaction of unsaturated fatty acids using CuO/TiO2 catalyst has been investigated in kemiri sunan oil. The objectives of this study are to reduce the free fatty acid (FFA) content by using catalyst CuO/TiO2, characterization of the catalyst  and the operation condition of reaction. The CuO/TiO2 catalyst was synthesized by the impregnation of TiO2 P25 powder with copper nitrate solution as a precursor and followed by calcination. The field emission scanning electron microscopy (FESEM), Energy Dispersive X-ray (EDX), X-ray Diffraction (XRD), and Transmission electron microscopes (TEM) result showed that copper oxide was highly dispersed on the TiO2 surface. The X-ray Photoelectron Spectroscopy (XPS) result showed that Cu is in the state of CuO (Cu2+), while Ti is in Ti4+ ( TiO2). The bandgap energy of CuO/TiO2 was smaller than TiO2 P25. It was  found that the reactions conducted in the presence of CuO/TiO2 in a photoreactor under UV irradiation can  perform esterification and addition reaction of the FFA,  simultaneously. The optimum reduction of the FFA was under condition of 4% loading CuO/TiO2, 4 hours reaction time, 30:1 (mole/mole) methanol to oil ratio, 5% (w/w) catalyst amount. The conversion of  FFA was at around 59%. The Gas Chromatography—Mass Spectrometry (GC-MS) results showed that the addition reaction of -eleostearic acid simultaneously occured at 100% conversion. Although the photocatalyst selectivity in FFA reduction was relatively  low, but double bond reduction of -eleostearic acid (C18:3) was very high. The reduction of multiple double bond is considered as positive poin to improve the oxidative stability of the product. The simultaneous esterification and addition reactions mechanism has been proposed. 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). ","PeriodicalId":46276,"journal":{"name":"Bulletin of Chemical Reaction Engineering and Catalysis","volume":" ","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44378093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
DFT Study on the Reaction Mechanism of Cyclization of 2-Hydroxy Chalcone Catalyzed by Bronsted Acid with M06-2X Functional Bronsted酸催化2-羟基查尔酮与M06-2X官能团环化反应机理的DFT研究
IF 1.5
Bulletin of Chemical Reaction Engineering and Catalysis Pub Date : 2021-08-22 DOI: 10.9767/bcrec.16.4.11487.796-803
S. Hildayani, M. Martoprawiro, Y. M. Syah
{"title":"DFT Study on the Reaction Mechanism of Cyclization of 2-Hydroxy Chalcone Catalyzed by Bronsted Acid with M06-2X Functional","authors":"S. Hildayani, M. Martoprawiro, Y. M. Syah","doi":"10.9767/bcrec.16.4.11487.796-803","DOIUrl":"https://doi.org/10.9767/bcrec.16.4.11487.796-803","url":null,"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). ","PeriodicalId":46276,"journal":{"name":"Bulletin of Chemical Reaction Engineering and Catalysis","volume":" ","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45846632","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Novel Synthetic Nano-Catalyst (Ag2O3/Zeolite) for High Quality of Light Naphtha by Batch Oxidative Desulfurization Reactor 间歇式氧化脱硫反应器制备高质量轻石脑油的新型合成纳米催化剂(Ag2O3/沸石
IF 1.5
Bulletin of Chemical Reaction Engineering and Catalysis Pub Date : 2021-07-30 DOI: 10.9767/bcrec.16.4.11383.716-732
A. Nawaf, Shymaa A. Hameed, Layth T. Abdulateef, A. Jarullah, M. Kadhim, I. Mujtaba
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引用次数: 3
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