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AI for organic and polymer synthesis

Science China Chemistry 2024年第8期67卷 2461-2496页

作者： Xin Hong Qi Yang Kuangbiao Liao Jianfeng Pei Mao Chen Fanyang Mo Hua Lu Wen-Bin Zhang Haisen Zhou Jiaxiao Chen Lebin Su Shuo-Qing Zhang Siyuan Liu Xu Huang Yi-Zhou Sun Yuxiang Wang Zexi Zhang Zhunzhun Yu sanzhong luo Xue-Feng Fu Shu-Li You Department of Chemical Sciences National Natural Science Foundation of China State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic Chemistry Chinese Academy of Sciences Center of Chemistry for Frontier Technologies Department of Chemistry Zhejiang University Center of Basic Molecular Science Department of Chemistry Tsinghua University Guangzhou National Laboratory Center for Quantitative Biology Academy for Advanced Interdisciplinary Studies Peking University State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular Science Fudan University School of Materials Science and Engineering Peking University AI for Science (AI4S)-Preferred Program Shenzhen Graduate School Peking University Beijing National Laboratory for Molecular Sciences Center for Soft Matter Science and Engineering Key Laboratory of Polymer Chemistry and Physics of Ministry of Education College of Chemistry and Molecular Engineering Peking University State Key Laboratory of Chemical Biology Shanghai Institute of Organic Chemistry University of Chinese Academy of SciencesChinese Academy of Sciences

Recent years have witnessed the transformative impact from the integration of artificial intelligence with organic and polymer synthesis. This synergy offers innovative and intelligent solutions to a range of classic problems in synthetic chemistry. These exciting advancements include the prediction of molecular property, multi-step retrosynthetic pathway planning, elucidation of the structure-performance relationship of single-step transformation, establishment of the quantitative linkage between polymer structures and their functions, design and optimization of polymerization process, prediction of the structure and sequence of biological macromolecules, as well as automated and intelligent synthesis platforms. Chemists can now explore synthetic chemistry with unprecedented precision and efficiency, creating novel reactions, catalysts, and polymer materials under the datadriven paradigm. Despite these thrilling developments, the field of artificial intelligence(AI) synthetic chemistry is still in its infancy, facing challenges and limitations in terms of data openness, model interpretability, as well as software and hardware support. This review aims to provide an overview of the current progress, key challenges, and future development suggestions in the interdisciplinary field between AI and synthetic chemistry. It is hoped that this overview will offer readers a comprehensive understanding of this emerging field, inspiring and promoting further scientific research and development.

关键词： automated synthesis chemical database machine learning prediction organic synthesis polymer synthesis

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Asymmetric α-Pentadienylation of β-Ketocarbonyls and Aldehydes by Synergistic Pd/Chiral Primary Amine Catalysis

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Chinese Journal of Chemistry 2023年第24期41卷 3533-3538页

作者： Chang You sanzhong luo Center of Basic Molecular Science Department of ChemistryTsinghua UniversityBeijing100084 China

Direct alkylation with skipped enynes or cyclopropropylacetylenes represents an ideal process for the installation of pentadienyl group in terms of atom- and step-economy.The development of catalytic asymmetric versions has been frequently pursued and most of the successes have been achieved with enolizable aldehydes.We herein describe a synergistic chiral primary amine/Pd catalysis for asymmetric α-pentadienylation of β-ketocarbonyls and aldehydes with skipped enynes or cyclopropropylacetylenes.The reaction features the construction of acyclic all-carbon quaternary centers with high enantioselectivity,and good functional group tolerance and scalability.

关键词： α-Pentadienylation Synergistic catalysis Chiral primary amine Pd catalysis Hydrocarbons

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Visible Light Promoted Direct Deuteration of Alkenes via Co(III)–H Mediated H/D Exchange

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CCS Chemistry 2023年第5期5卷 1069-1076页

作者： Zongbin Jia sanzhong luo Department of Chemistry Center of Basic Molecular Science(CBMS)Tsinghua UniversityBeijing 100084

We report herein a visible light-mediated direct deuteration of alkenes with D_(2)O or deuterated methanol(MeOD)using a cobaloxime as a hydrogen/deuterium(H/D)exchange catalyst.The synergistic photoredox/Co catalysis enabled facile deuterium(D)-incorporation of a variety of terminal and internal alkenes at either terminal or benzylic positions.We proposed that this process proceeded through a sequence of reversible addition-elimination reactions and fast proton exchange involving Co(III)–H,which was generated in situ by photoreduction.

关键词： deuteration cobaloxime hydrogen isotope exchange alkyl cobalt photoredox

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Catalytic asymmetric oxidative sulfenylation of β-ketocarbonyls using a chiral primary amine

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Organic Chemistry Frontiers 2022年第5期9卷 1276-1281页

作者： Qi Zhang Mingying Shi Xueling Mi sanzhong luo Key Laboratory of Molecular Recognition and Function Institute of ChemistryChinese Academy of SciencesBeijing 100190China School of Chemical Science University of Chinese Academy of SciencesBeijing 100490China College of Chemistry Beijing Normal UniversityBeijing 100875China Center of Basic Molecular Science Department of ChemistryTsinghua UniversityBeijing100084China

Enantioselective oxidative construction of a C(sp^(3))–S bond has been achieved using a chiral primary amine catalyst in the presence of tert-butyl hydroperoxide and a catalytic amount of tetrabutylammonium iodide.The distinctive feature of the current reaction is coupling with nucleophilic sulfur reactants under oxidative conditions.This protocol provides facile access to chiral thioethers bearing S-containing quaternary stereocenters with good chemo-and enantiocontrol.

关键词： oxidative chiral asymmetric

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Bio-inspired Small Molecular Catalysis

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Chinese Journal of Chemistry 2023年第5期41卷 548-559页

作者： Mao Cai Runze Zhang Chunming Yang sanzhong luo Centerof Basic Molecular Science Departmentof ChemistryTsinghua UniversityBeijing100084China Sinopec Bejing Research Institute of Chemical Industry Beijing100013China

What is the most favorite and original chemistry developed in your researchgroup?I hope it's always the next one.How do you get into this specific field?Could you please share some experiences with ourreaders?Nature provides many astonishing catalytic machineries for building up molecular complexity and harnessing energy in the most efficient ways.Nature's recipe for catalysis serves as a starting point to develop new catalyst for synthetic and energy chemistry.

关键词： Bio-inspired catalysis Enamine ortho-Quinone Carbocation Organocatalysis Physical organic chemistry

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Understanding how charge-charge interaction affects the stereochemistry of enamine fluorination by chiral primary amine catalysis

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中国科学:化学英文版 2023年第10期66卷 2828-2835页

作者： Yanfang Han Kai Yang Long Zhang sanzhong luo Jin-Pei Cheng Center of Basic Molecular Science(CBMS) Department of ChemistryTsinghua UniversityBeijing 100084China Haihe Laboratory of Sustainable Chemical Transformations Tianjin 300192China

Electrostatic interaction, especially electrostatic attraction, usually plays critical roles in controlling the reactivity and selectivity in catalytic transformations;however, the like-charge repulsion, which is ubiquitous in physical systems, is rarely applied in reaction control. Herein we disclosed an unexpected like-charge repulsion induced enantio-control mode in primary aminecatalyzed fluorination reactions with 1-fluoro-2,4,6-trimethylpyridinium triflate. The ionic reaction works favorably in both highly polar(methanol) and non-polar(hexane) solvents, a seldom observed phenomenon in asymmetric catalysis. Erying plot analysis showed that an inversion temperature existed in Me OH, which was explained by the solvent-solute cluster model under different temperatures. Density functional theory(DFT) study and energy decomposition analysis(EDA) verified that the likecharge repulsion takes effect in polar solvent methanol, while in nonpolar solvents, the steric repulsion associated with ion-pair was found to be the major effect for the observed enantioselectivity.

关键词： aminocatalysis fluorination like-charge repulsion iso-inversion temperature ion-pair effect

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Catalytic Asymmetric Addition and Telomerization of Butadiene with Enamine Intermediates

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CCS Chemistry 2022年第7期4卷 2267-2275页

作者： Yaning Wang Jie Zhang Chang You Xueling Mi sanzhong luo Key Laboratory for Molecular Recognition and Function Institute of ChemistryChinese Academy of SciencesBeijing 100190 School of Chemical Science University of Chinese Academy of SciencesBeijing 100190 College of Chemistry Beijing Normal UniversityBeijing 100875 Center of Basic Molecular Science(CBMS) Department of ChemistryTsinghua UniversityBeijing 100084

Herein,we report tunable asymmetric addition and telomerization of butadiene by synergistic chiral primary amine/achiral palladium catalysis.A selection of different achiral phosphine ligand in concert with the chiral primary amine-trifluoromethanesulfonic acid(TfOH)conjugates enables both chemo-and enantioselective control of the coupling with butadiene.Bidentate[(oxydi-2,1-phenylene)-bis-(diphenylphosphine)](DPEPhos)ligand led to 1,4-addition adduct whereas monodentate(p-Tol)3P ligand gave the telomerization product.A range ofα-branchedβ-ketoesters and aldehydes could be applied to afford allylation or telomerization products bearing allcarbon quaternary centers at high efficiency and good chemo-,regio-,and stereoselectivities.

关键词： synergetic catalysis chiral primary amine addition telomerization palladium butadiene

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Visible Light Promoted β-C-H Alkylation of β-Ketocarbonyls via a β-Enaminyl Radical Intermediate

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Chinese Journal of Chemistry 2018年第4期36卷 311-320页

作者： Dehong Wang Long Zhang sanzhong luo Key Laboratory of Molecular Recognition and Function Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China College of Chemistry and Chemical Engineering University of Chinese Academy of Sciences Beijing 100490 China Collaborative Innovation Center of Chemical Science and Engineering (Tianjin) Tianjin 300071 China

A 5πe carbonyl activation mode is reported on the basis of photo-induced single-electron-transfer （SET） oxidation of a secondary enamine. The resultant β-enaminyl radical intermediate was trapped by a wide range o... 详细信息

关键词： secondary enamine β-enaminyl radical C-H alkylation photoredox catalysis β-ketocarbonyls

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Bio-inspired quinone catalysis

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Chinese Chemical Letters 2018年第8期29卷 1193-1200页

作者： Ruipu Zhang sanzhong luo Key Laboratory of Molecular Recognition and Function Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China University of Chinese Academy of Sciences Beijing 100049 China

Quinoproteins are an important type of redox enzymes for biological oxidation processes. Inspired by the quinone cofactors, particularly from copper amine oxidases, a number of small molecular quinone catalysts have been developed for C-H functionalizations of amines. Bio-inspired quinone catalysts have significantly expanded the substrate scope to include branched primary amines, secondary amines and tertiary amines, far beyond the scope of quinoproteins. This review summarizes the evolution of quinone catalysts, their mechanism and catalytic applications.

关键词： ortho-Quinone catalysis Amine oxidation Organocatalysis Bio-inspired C-H functionalization

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Asymmetric α-Alkylation of β-Ketocarbonyls via Direct Phenacyl Bromide Photolysis by Chiral Primary Amine

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Chinese Journal of Chemistry 2018年第8期36卷 716-722页

作者： Wenzhao Zhang Yunbo Zhu Long Zhang sanzhong luo Key Laboratory of Molecular Recognition and Function institute of Chemistry Chinese Academy of Sciences Beijing 100190 China University of Chinese Academy of Sciences Beijing 100490 China Collaborative Innovation Center of Chemical Science and Engineering(Tianjin) Tianjin 300071 China

Enantioselective α-photoalkylation of β-ketocarbonyls without any external photosensitizer was described in this work. The photoalkylation reactions, enabled solely by a chiral primary amine catalyst, provided convenient constructions of all-carbon quaternary stereocenters with good activity and high enantioselectivity. Mechanism studies revealed α direct photolytic radical chain process under visible light irradiation.

关键词： photolysis aminocatalysis asymmetric alkylation β-ketocarbonyls

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