Chinese Journal of Chemistry最新文献

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Inside Cover Picture 内页图片
IF 5.5 1区 化学
Chinese Journal of Chemistry Pub Date : 2025-04-15 DOI: 10.1002/cjoc.70062
{"title":"Inside Cover Picture","authors":"","doi":"10.1002/cjoc.70062","DOIUrl":"https://doi.org/10.1002/cjoc.70062","url":null,"abstract":"<p>An electrochemical method is developed for the direct decarboxylative phosphorylation of α-amino acids to α-amino phosphonates using continuous-flow electrochemistry. The method eliminates the need for strong oxidants and multi-step processes, offering a straightforward and scalable approach. Key to its success is the establishment of a microenvironment on the anode surface in acidic conditions, facilitating selective decarboxylation and C—P bond formation. More details are discussed in the article by Xu <i>et al</i>. on pages 1167—1172.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":151,"journal":{"name":"Chinese Journal of Chemistry","volume":"43 10","pages":"1098"},"PeriodicalIF":5.5,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cjoc.70062","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143836139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Recent Advances in Enzyme-Mediated Rolling Circle Replication Technology Empowering Virus Detection 增强病毒检测能力的酶介导滚圈复制技术的最新进展
IF 5.5 1区 化学
Chinese Journal of Chemistry Pub Date : 2025-04-11 DOI: 10.1002/cjoc.70002
Meijing Du, Juncheng Liu, Guangshuai Teng, Feng Shi, Yuhang Dong, Feng Li
{"title":"Recent Advances in Enzyme-Mediated Rolling Circle Replication Technology Empowering Virus Detection","authors":"Meijing Du,&nbsp;Juncheng Liu,&nbsp;Guangshuai Teng,&nbsp;Feng Shi,&nbsp;Yuhang Dong,&nbsp;Feng Li","doi":"10.1002/cjoc.70002","DOIUrl":"https://doi.org/10.1002/cjoc.70002","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <p>The prevalence and spread of viral infectious diseases pose a grave threat to global public health, particularly resulting in a significant number of casualties. To curb the spread of infectious diseases, virus testing is one of the efficient and economical means, among which nucleic acid detection has the advantage of detecting viral infections at an early stage, even before symptoms appear. Rolling circle replication is a representative of enzyme-mediated nucleic acid isothermal amplification technology, which is characterized by its mild reaction conditions, no need for temperature control equipment, and high efficiency. This review provides a conceptual overview of the latest advances of rolling circle replication (RCR) and their applications in viral detection, focusing on the molecular design principles in different application scenarios. The first part briefly describes the significance and advantages of RCR in virus detection. The second part elaborates on the design principle and preparation strategy of RCR and its derivative technologies. The third part focuses on the various application scenarios in virus detection. In the end, we provide a perspective on the innovation of RCR in improving the accuracy and specificity of virus detection to cope with the challenges of infectious diseases that may arise in the future.</p>\u0000 \u0000 <p></p>\u0000 \u0000 <p></p>\u0000 </section>\u0000 </div>","PeriodicalId":151,"journal":{"name":"Chinese Journal of Chemistry","volume":"43 13","pages":"1587-1604"},"PeriodicalIF":5.5,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144191052","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis of Graft-Modified Polyolefin Compatibilizers for Compatibilizing Mixed Plastics 混塑增容用接枝改性聚烯烃增容剂的合成
IF 5.5 1区 化学
Chinese Journal of Chemistry Pub Date : 2025-04-11 DOI: 10.1002/cjoc.202401258
Yu Chen, Yuxin Ding, Pei Li, Wanlu Tian, Yu Wang, Fuzhou Wang, Chen Tan
{"title":"Synthesis of Graft-Modified Polyolefin Compatibilizers for Compatibilizing Mixed Plastics","authors":"Yu Chen,&nbsp;Yuxin Ding,&nbsp;Pei Li,&nbsp;Wanlu Tian,&nbsp;Yu Wang,&nbsp;Fuzhou Wang,&nbsp;Chen Tan","doi":"10.1002/cjoc.202401258","DOIUrl":"https://doi.org/10.1002/cjoc.202401258","url":null,"abstract":"<div>\u0000 \u0000 <p>Recycling polyolefin and other plastic mixtures encounters significant obstacles due to the intricate nature and economic inefficiencies of physically separating vast streams of mixed waste. Incorporating compatibilizers emerges as a viable strategy to diminish interfacial energy and bolster compatibility, ultimately yielding homogeneous products. In this contribution, polar polyolefins featuring metal dynamic cross-linking networks were synthesized by tandem polymerizing ionic cluster type polar monomers and olefins. Subsequent treatment with HCl aqueous solution and esterification with polyester precursors yields high-performance grafted polar polyolefins for mixed polymer compatibilizing. For PP/PC melting blends, adding 5 wt% of graft-modified polyolefin results in tougher blends that surpass the performance of corresponding virgin iPP in elongation at break (εb). Polar polyolefins containing sodium carboxylate groups play a dual role in compatibilizing PET/HDPE blends, acting both as compatibilizers and nucleating agents. Moreover, this strategy enables the production of grafted polyolefins comprising ternary polymers, which can be employed in compatibilizing ternary blends.</p>\u0000 <p>\u0000 </p>\u0000 </div>","PeriodicalId":151,"journal":{"name":"Chinese Journal of Chemistry","volume":"43 13","pages":"1560-1567"},"PeriodicalIF":5.5,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144191051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Inside Cover Picture 内页图片
IF 5.5 1区 化学
Chinese Journal of Chemistry Pub Date : 2025-04-01 DOI: 10.1002/cjoc.70033
{"title":"Inside Cover Picture","authors":"","doi":"10.1002/cjoc.70033","DOIUrl":"https://doi.org/10.1002/cjoc.70033","url":null,"abstract":"<p>Dimeric cyclotryptamine alkaloids are a large class of structurally intricate and biologically active natural products that have attracted significant attention from synthetic community. Herein, we developed a phosphine-catalyzed divergent <i>γ</i>,<i>γ</i>- and <i>ε</i>,<i>γ</i>-umpolung domino addition of bisoxindoles with allenoates and applied it to the syntheses of calycanthine, chimonanthine and folicanthine. More details are discussed in the article by Wang <i>et al</i>. on pages 995—1000.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":151,"journal":{"name":"Chinese Journal of Chemistry","volume":"43 9","pages":"974"},"PeriodicalIF":5.5,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cjoc.70033","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143749632","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Condition-Controlled Selective Synthesis of CF3-Chromene and CF3-Benzofuran from N-Phenoxyacetamide and CF3-Ynone n-苯氧乙酰胺和cf3 -炔选择性合成cf3 -铬和cf3 -苯并呋喃
IF 5.5 1区 化学
Chinese Journal of Chemistry Pub Date : 2025-03-27 DOI: 10.1002/cjoc.70008
Huihang Hou, Shengnan Yan, Yuanshuang Xu, Chunhua Ma, Xinying Zhang, Xuesen Fan
{"title":"Condition-Controlled Selective Synthesis of CF3-Chromene and CF3-Benzofuran from N-Phenoxyacetamide and CF3-Ynone","authors":"Huihang Hou,&nbsp;Shengnan Yan,&nbsp;Yuanshuang Xu,&nbsp;Chunhua Ma,&nbsp;Xinying Zhang,&nbsp;Xuesen Fan","doi":"10.1002/cjoc.70008","DOIUrl":"https://doi.org/10.1002/cjoc.70008","url":null,"abstract":"<div>\u0000 \u0000 <p>Presented herein is a condition-controlled selective synthesis of CF<sub>3</sub>-chromene and CF<sub>3</sub>-benzofuran based on the reaction of <i>N</i>-phenoxyacetamide and CF<sub>3</sub>-ynone. When the reaction is carried out in MeOH under the catalysis of Rh(III), CF<sub>3</sub>-chromene is formed <i>via</i> C—H metalation-initiated alkenylation, acetamide group migration and intramolecular <i>oxo</i>-nucleophilic addition. On the other hand, when the reaction is run in DMSO under the promotion of CsOAc, CF<sub>3</sub>-benzofuran is generated <i>via aza</i>-Michael addition-initiated [3,3]-σ rearrangement, intramolecular <i>oxo</i>-nucleophilic addition and water elimination. To our knowledge, this is the first report on the selective construction of chromene or benzofuran scaffold along with introduction of a CF<sub>3</sub> unit from the same starting materials. The methodology was scalable and the products could be readily transformed into other valuable products. Moreover, the products thus obtained possess decent anticancer activity.</p>\u0000 <p>\u0000 </p>\u0000 </div>","PeriodicalId":151,"journal":{"name":"Chinese Journal of Chemistry","volume":"43 12","pages":"1392-1398"},"PeriodicalIF":5.5,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144074775","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ketodeoxynonulosonic Acid Hydroxylase (Kdnase) Assisted Site-Specific Enzymatic α2,6-Sialylation 酮脱氧壬醛酸羟化酶(Kdnase)辅助位点特异性酶α2,6-唾液酰化
IF 5.5 1区 化学
Chinese Journal of Chemistry Pub Date : 2025-03-26 DOI: 10.1002/cjoc.70014
Yu Zhou, Yun Li, Jiayu Wen, Yan Zhang, Zhifei Hu, Kan Zhong, Hongzhi Cao, Jiansong Cheng
{"title":"Ketodeoxynonulosonic Acid Hydroxylase (Kdnase) Assisted Site-Specific Enzymatic α2,6-Sialylation","authors":"Yu Zhou,&nbsp;Yun Li,&nbsp;Jiayu Wen,&nbsp;Yan Zhang,&nbsp;Zhifei Hu,&nbsp;Kan Zhong,&nbsp;Hongzhi Cao,&nbsp;Jiansong Cheng","doi":"10.1002/cjoc.70014","DOIUrl":"https://doi.org/10.1002/cjoc.70014","url":null,"abstract":"<div>\u0000 \u0000 <p>Owing to its promiscuous substrate specificity and high catalytic efficiency, the bacterial α2,6-sialyltransferase from <i>Photobacterium damselae</i> (Pd2,6ST) has been widely used for the synthesis of various α2,6-linked sialosides. However, Pd2,6ST is not a suitable enzyme for the regioselective α2,6-sialylation of complex acceptor substrates containing multiple galactose (Gal) and/or <i>N</i>-acetylgalactosamine (GalNAc) residues due to its promiscuous substrate specificity. In this study, a novel enzymatic substrate engineering strategy was developed to overcome this limitation by employing enzymatically introduced α2,6-linked ketodeoxynonulosonic acid (Kdn) as temporary “protecting group” at the unwanted sialylation sites. The Kdn “protecting group” can be selectively removed by a ketodeoxynonulosonic acid hydrolase from <i>Aspergillus fumigatus</i> (<i>Af</i>Kdnase) at appropriate stage without affecting coexisting sialic acid residues, such as <i>N</i>-acetylneuraminic acid (Neu5Ac) or <i>N</i>-glycolylneuraminic acid (Neu5Gc). This strategy provides a general and practical approach for the synthesis of complex sialosides, including sialylated poly-LacNAc glycans, disialylated ganglioside glycan epitopes, and branched human milk oligosaccharides.</p>\u0000 <p>\u0000 </p>\u0000 </div>","PeriodicalId":151,"journal":{"name":"Chinese Journal of Chemistry","volume":"43 13","pages":"1479-1486"},"PeriodicalIF":5.5,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144190699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Guest Molecule Induced FRET Enhancement of Photochromic Pillar[5]arene-Based Phenothiazine Derivatives 客体分子诱导光致变色柱[5]芳烃基吩噻嗪衍生物的FRET增强
IF 5.5 1区 化学
Chinese Journal of Chemistry Pub Date : 2025-03-25 DOI: 10.1002/cjoc.70011
Hong Yao, Wenyu Cao, Jinwang Wang, Feixiang Yang, Shuning Qin, Tai-Bao Wei, Bingbing Shi, Qi Lin
{"title":"Guest Molecule Induced FRET Enhancement of Photochromic Pillar[5]arene-Based Phenothiazine Derivatives","authors":"Hong Yao,&nbsp;Wenyu Cao,&nbsp;Jinwang Wang,&nbsp;Feixiang Yang,&nbsp;Shuning Qin,&nbsp;Tai-Bao Wei,&nbsp;Bingbing Shi,&nbsp;Qi Lin","doi":"10.1002/cjoc.70011","DOIUrl":"https://doi.org/10.1002/cjoc.70011","url":null,"abstract":"<div>\u0000 \u0000 <p>In recent years, the study of the photochromic behavior of phenothiazine derivatives has not only enriched the variety of color-changing materials but also provided new donor molecules for the construction of Förster Resonance Energy Transfer (FRET). This advancement broadens the application potential of photochromic materials and offers fresh perspective for FRET research. Herein, pillar[5]arene-linked biphenothiazine derivative (<b>DPP5</b>) was synthesized, while <i>p</i>-dibenzyl-linked biphenothiazine derivative (<b>DPDB</b>) and butyl-linked biphenothiazine derivative (<b>DPB</b>) were designed for comparative study. The photochromic behavior was demonstrated by UV-vis spectra, electron paramagnetic resonance (EPR) and chemical oxidation method, showing the transformation of <b>DPP5</b> molecule into the radical cation <b>DPP5</b><sup><b>•+</b></sup> and subsequently into the dication <b>DPP5</b><sup><b>2+</b></sup>. Furthermore, a FRET system was constructed using dication species <b>DPP5</b><sup><b>2+</b></sup> as the energy donor and Nile red (NiR) as the energy acceptor. The introduction of guest molecules, 1,6-dibromohexane (<b>1,6-DBH</b>) and 1,10-dibromodecane (<b>1,10-DBD</b>), into the above FRET system enhanced the energy transfer efficiency by increasing the aggregation degree of FRET system by utilizing the cavity of pillar[5]arene through host-guest interaction. The application of the photochromic behavior of phenothiazine derivatives into FRET system, along with the strategy of using guest molecule to enhance FRET properties, will contribute to the development of novel photochromic materials.</p>\u0000 <p>\u0000 </p>\u0000 </div>","PeriodicalId":151,"journal":{"name":"Chinese Journal of Chemistry","volume":"43 13","pages":"1487-1494"},"PeriodicalIF":5.5,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144191208","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Modified UiO-66 and Its Applications in Environmental and Energy Fields 改性UiO-66及其在环境与能源领域的应用
IF 5.5 1区 化学
Chinese Journal of Chemistry Pub Date : 2025-03-25 DOI: 10.1002/cjoc.202401244
Houqiang Ji, Tianyu Huang, Guangxun Zhang, Shuai Cao, Yangyang Sun, Huan Pang
{"title":"Modified UiO-66 and Its Applications in Environmental and Energy Fields","authors":"Houqiang Ji,&nbsp;Tianyu Huang,&nbsp;Guangxun Zhang,&nbsp;Shuai Cao,&nbsp;Yangyang Sun,&nbsp;Huan Pang","doi":"10.1002/cjoc.202401244","DOIUrl":"https://doi.org/10.1002/cjoc.202401244","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <p>UiO-66, a prototypical and stable zirconium-based metal-organic framework (MOF), consists of zirconium-oxide clusters (Zr<sub>6</sub>O<sub>4</sub>(OH)<sub>4</sub>) and benzene-1,4-dicarboxylate (BDC) organic linkers. It exhibits abundant active sites, a high specific surface area, a tunable pore structure, and exceptional chemical and thermal stability, making it highly advantageous for various practical applications. The integration of functional components within UiO-66 has been shown to optimize its electronic properties and coordination environment, thereby enhancing its multifunctionality and catalytic performance. This review highlights the analysis of structural characteristics of UiO-66, explores various modification strategies such as the introduction of functional organic linkers, selection of metal nodes, defect engineering, and doping with external functional components, and discusses its applications in environmental remediation and energy-related fields.</p>\u0000 \u0000 <p></p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Key Scientists</h3>\u0000 \u0000 <p></p>\u0000 </section>\u0000 \u0000 </div>","PeriodicalId":151,"journal":{"name":"Chinese Journal of Chemistry","volume":"43 12","pages":"1417-1441"},"PeriodicalIF":5.5,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144074748","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Polar [NH(CH2SO3)2]2− Dimers Enable the First Promising Iminodimethanesulfonate with Nonlinear Optical Properties and Wide UV Transparency 极性[NH(CH2SO3)2]2−二聚体使具有非线性光学性质和宽紫外透明度的亚氨基甲磺酸盐成为可能
IF 5.5 1区 化学
Chinese Journal of Chemistry Pub Date : 2025-03-25 DOI: 10.1002/cjoc.70006
Yipeng Song, Yuexin Zhang, Yanqiang Li, Zhiyong Bai, Weiqi Huang, Kunpeng Wang, Sangen Zhao, Junhua Luo
{"title":"Polar [NH(CH2SO3)2]2− Dimers Enable the First Promising Iminodimethanesulfonate with Nonlinear Optical Properties and Wide UV Transparency","authors":"Yipeng Song,&nbsp;Yuexin Zhang,&nbsp;Yanqiang Li,&nbsp;Zhiyong Bai,&nbsp;Weiqi Huang,&nbsp;Kunpeng Wang,&nbsp;Sangen Zhao,&nbsp;Junhua Luo","doi":"10.1002/cjoc.70006","DOIUrl":"https://doi.org/10.1002/cjoc.70006","url":null,"abstract":"<div>\u0000 \u0000 <p>Non-π-conjugated groups have recently emerged as excellent fundamental building blocks (FBUs) for UV nonlinear optical (NLO) crystals, due to their ability to achieve wide transparency. However, their generally high crystallographic symmetry often results in limited optical anisotropy, making few resultant crystals phase-matchable in the UV wavelength range. In this work, we introduce the polar [NH(CH<sub>2</sub>SO<sub>3</sub>)<sub>2</sub>]<sup>2−</sup> dimer as a novel non-π-conjugated FBU, and synthesize the first NLO iminodimethanesulfonate crystal, namely Cs<sub>2</sub>NH(CH<sub>2</sub>SO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O. Experimental results demonstrate that this crystal exhibits second-harmonic generation (SHG) responses with 0.8 times of KDP, moderate birefringence of 0.044@550 nm, and broad UV transparency (&lt; 200 nm), enabling phase-matchable SHG at the key UV wavelength of 266 nm. First-principles calculations confirm that polar [NH(CH<sub>2</sub>SO<sub>3</sub>)<sub>2</sub>]<sup>2−</sup> dimers contribute to the optical properties of Cs<sub>2</sub>NH(CH<sub>2</sub>SO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O. This work highlights an excellent UV NLO-active FBU for exploring high-performance UV NLO crystals.</p>\u0000 <p>\u0000 </p>\u0000 </div>","PeriodicalId":151,"journal":{"name":"Chinese Journal of Chemistry","volume":"43 12","pages":"1399-1404"},"PeriodicalIF":5.5,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144074749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Machine Learning-Based Prediction of Bond Dissociation Energies for Metal-Trifluoromethyl Compounds† 基于机器学习的金属-三氟甲基化合物键解离能预测
IF 5.5 1区 化学
Chinese Journal of Chemistry Pub Date : 2025-03-22 DOI: 10.1002/cjoc.202500083
Yingbo Shao, Haisong Xu, Feiying You, Yao Li, Qi Yang, Xiao-Song Xue
{"title":"Machine Learning-Based Prediction of Bond Dissociation Energies for Metal-Trifluoromethyl Compounds†","authors":"Yingbo Shao,&nbsp;Haisong Xu,&nbsp;Feiying You,&nbsp;Yao Li,&nbsp;Qi Yang,&nbsp;Xiao-Song Xue","doi":"10.1002/cjoc.202500083","DOIUrl":"https://doi.org/10.1002/cjoc.202500083","url":null,"abstract":"<div>\u0000 \u0000 <p>This study explores the application of machine learning to predict the bond dissociation energies (BDEs) of metal-trifluoromethyl compounds. We constructed a dataset comprising 2219 metal-trifluoromethyl BDEs using density functional theory (DFT). Through a comparative analysis of various machine learning algorithms and molecular fingerprints, we determined that the XGBoost algorithm, when combined with MACCS and Morgan fingerprints, exhibited superior performance. To further enhance predictive accuracy, we integrated chemical descriptors alongside multiple fingerprints, achieving an <i>R</i><sup>2</sup> value of 0.951 on the test set. The model demonstrated excellent generalization capabilities when applied to synthesized metal-trifluoromethyl compounds, highlighting the critical role of chemical descriptors in improving predictive performance. This research not only establishes a robust predictive model for metal-trifluoromethyl BDEs but also underscores the value of incorporating chemical insights into machine learning workflows to enhance the prediction of chemical properties.</p>\u0000 <p>\u0000 </p>\u0000 </div>","PeriodicalId":151,"journal":{"name":"Chinese Journal of Chemistry","volume":"43 12","pages":"1363-1372"},"PeriodicalIF":5.5,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144074395","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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