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AI for organic and polymer synthesis

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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 Center of Chemistry for Frontier Technologies Department of ChemistryZhejiang UniversityHangzhou 310027China Center of Basic Molecular Science Department of ChemistryTsinghua UniversityBeijing 100084China Guangzhou National Laboratory Guangzhou 510005China Center for Quantitative Biology Academy for Advanced Interdisciplinary StudiesPeking UniversityBeijing 100871China State Key Laboratory of Molecular Engineering of polymers Department of Macromolecular ScienceFudan UniversityShanghai 200433China School of Materials Science and Engineering Peking UniversityBeijing 100871China Beijing National Laboratory for Molecular Sciences Center for Soft Matter Science and EngineeringKey Laboratory of Polymer Chemistry and Physics of Ministry of EducationCollege of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China AI for Science(AI4S)-Preferred Program Shenzhen Graduate SchoolPeking UniversityShenzhen 518055China State Key Laboratory of Chemical Biology Shanghai Institute of Organic ChemistryUniversity of Chinese Academy of SciencesChinese Academy of SciencesShanghai 200032China Department of Chemical Sciences National Natural Science Foundation of ChinaBeijing 100085China State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China

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

Organoboron chemistry towards controlled and precise polymer synthesis

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Science China Chemistry 2023年第12期66卷 3467-3483页

作者： Yuxuan Du Jin Dong Chaoran Xu Xiangcheng Pan State Key Laboratory of Molecular Engineering of polymers Department of Macromolecular ScienceFudan UniversityShanghai 200438China

Organoboron reagents have garnered considerable attention due to their distinct properties. In recent years, boronic acids and boronate esters have been important intermediates for cross-coupling reactions and other functional group construction and are often used to synthesize small organic molecules, drugs, and bioactive substances. In this feature article, we encapsulate the strategy of harnessing the unique properties of organoboron reagents to overcome challenges encountered in conventional polymer synthesis. We delve into the synthesis of boron-containing monomers and polymer materials, unraveling the unique attributes of these newfound polymers while offering innovative insights into their application within recyclable or reprocessable materials. We develop organoboron-based photocatalysts, employing their inner-sphere electron transfer(ISET) mechanisms to initiate controlled radical polymerization. We utilize alkylborane to initiate controlled radical polymerization and further designed B-alkylcatecholboranes to prepare ultra-high molecular weight polymers. Notably, we also propose a liquid-phase synthesis method based on organoboron tags and apply it to the precise synthesis of sequence-controlled conjugated *** advancements open up new frontiers in the realm of polymer science, and the versatility and potential of organoboron reagents in polymer synthesis continue to inspire exciting research endeavors.

关键词： organoboron boron-containing polymer controlled radical polymerization polymer synthesis

Research progress in organic chemical synthesis in polymer applications

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Research progress in organic chemical synthesis in polymer a...

PREPARATION AND CHARACTERIZATION OF SPHERICAL PP/PB ALLOYS WITH MgCl_2-SUPPORTED ZIEGLER-NATTA CATALYST

中国化学会·第十六届全国有机合成化学学术研讨会

作者：张家源 Shunsheng CHEN 上海海洋大学 College of Food Science and Technology Shanghai Ocean University National R&D Branch Center for Freshwater Aquatic Products Processing Technology (Shanghai)

Chemistry includes organic chemistry,inorganic chemistry and physical *** them,organic chemistry plays an important role in the synthesis of polymer *** is mainly based on the knowledge of organic chemical *** the development of China’s chemical profession and the emergence of more and more novel ***’s polymer material synthesis work has made rapid progress and has been widely applied to various production *** this paper,the application of organic chemistry technology in the synthesis of polymer materials is *** relevant theoretical knowledge is simply sorted and explained,and suggestions are made to promote the development of organic chemistry and polymer synthesis in China.

关键词： organic chemistry polymer synthesis application

来源： cnki会议评论

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Chinese Journal of polymer Science 2012年第5期30卷 632-641页

作者：贺爱华 Yang-wei Shi Guo-qing Liu Wei Yao Bao-chen Huang Key Laboratory of Rubber-Plastics Ministry of Education/Shandong Provincial Key Laboratory of Rubber-PlasticsSchool of Polymer Science and EngineeringQingdao University of Science and Technology

Polypropylene （PP）/polybutene-1 （PB） alloys within reactor were prepared by MgCl2-supported Ziegler-Natta catalyst with sequential two-stage polymerization technology. First, propylene homo-polymerizations were carried out to form isotactic polypropylene （iPP） particles containing active catalyst. Then, butene-1 was subsequently polymerized to form polybutene-1 phase inside the iPP particles. Finally, iPP/PB alloys with spherical shape and adjustable PB content were synthesized. The catalytic activity and catalytic stereospecificity of the Z-N catalyst in the two-stage polymerization process are discussed. The composition and physical properties of the PP alloys were characterized by FT-IR, 13C-NMR, SEM, DSC and XRD. It was found that the in-reactor PP alloys are mainly composed of PP and PB with a little amount of poly（butene- co-propylene） random copolymers and poly（butene-block-propylene） block copolymers. SEM measurements verified that the PB phases with size in the range of 300-400 nm dispersed in the PP matrix uniformly. The incorporation of PB upon the PP matrix affects the properties of final products greatly.

关键词： polymer blends and alloys polymer synthesis Polypropylene In situ polymerization.

New polymer Syntheses Part 60: A Facile Synthetic Route to Polyamides Based on Thieno[2,3-b]thiophene and Their Corrosion Inhibition Behavior

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Chinese Journal of polymer Science 2018年第7期36卷 835-847页

作者： Kamal I.Aly Amr H.Moustafa Essam K.Ahmed Hany M.Abd El-lateef Mohamed Gamal Mohamed Sahar M.Mohamed polymer Research Lab Chemistry Department Faculty of Science Assiut University Chemistry Department Faculty of Science Sohag University Chemistry Department Faculty of Science Minia University Chemistry Department College of Science King Faisal university

Polyamides containing thieno[2,3-b]thiophene moiety were prepared via a simple polycondensation reaction of the diaminothieno[2,3-b]thiophene monomer la with different kinds of diacid chlorides （including oxalyl, adipoyl, sebacoyl, isophthaloyl, terephthaloyl, 4,4＇-azodibenzoyl, 3,3＇-azodibenzoyl, p-phenylene diacryloyl） in the presence of LiC1 and NMP as a solvent through lowtemperature solution polycondensation. The chemical structures of model compound and synthesized polyamides were confirmed by FTIR, nuclear magnetic resonance spectroscopy （including 1 H-NMR and 13 C-NMR） and elemental analysis. In addition, the thermal stability, crystallinity structure and surface morphology of synthesized polyamides were characterized via thermogravametric analysis （TGA）, wide-angle X-ray diffraction analysis （WAXD） and scanning electron microscopy （SEM）. Also, the corrosion inhibition behavior of selected examples ofpolyamides was investigated; the inhibitive effect of the investigated polymers for carbon steel in 1.0 mol＇L-1 HCI was studied using potentiodynamic polarization （PDP） and electrochemical impedance spectroscopy （EIS） methods. PDP results displayed that the polyamides containing thieno[2,3-b]thiophene moiety can be as mixed-type inhibitors. The inhibition efficiency （P, %） was found to be in the range from 67.13% to 96.01%. There is an increase in P by the synthesized polymers in comparison to the starting monomer. The adsorption of these polymers was found to obey Langmuir adsorption isotherm.

关键词： Thieno[2 3-b]thiophene polymer synthesis Thermal properties Industrial applications Corrosion inhibition

Multiple Effects Tailoring the Self-organization Behaviors of Triphenylene Side-chain Liquid Crystalline polymers via Changing the Spacer Length

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Chinese Journal of polymer Science 2018年第8期36卷 960-969页

作者： Xiang-Hui Han Xi-Wen Yang Sheng Chen Hang Luo Dou Zhang Hai-Liang Zhang Key Laboratory of polymeric Materials and Application Technology of Hunan Province Key Laboratory of Advanced Functional Polymer Materials of Colleges and Universities of Hunan ProvinceCollege of ChemistryXiangtan University State Key Laboratory of Powder Metallurgy Central South University

Long-alkyl tail triphenylene （TP） side-chain liquid crystalline polymers （SCLCPs） with different spacer length （P-m-TP, m = 2, 3, 4, 6, 8, which is the number of carbon atom in the flexible alkyl spacers） have been successfully synthesized via free radical polymerization. The differential scanning calorimetry （DSC）, polarized light microscopy （POM）, ultraviolet-visible spectroscopy （UV- Vis）, wide-angle X-ray diffraction （WAXD） and small-angle X-ray scattering （SAXS） measurements were performed to investigate the influence of multiple effects on the self-organization behaviors of P-m-TP, including steric effect, decoupling effect and π-π stacking effect. The experimental results revealed that P-m-TP （m = 2, 3, 4） formed the columnar phase which was developed by the TP moieties and the main chain as a whole, suggesting that the side-chains had strong steric effect even though the number of spacer length （m） exceeded 4. In addition, the clearing points （Tis） of the polymers were above 300 ℃. When m = 6 and 8, the polymers displayed hexagonal columnar phase and exhibited the low Tis （91 and 80 ℃ respectively）, originating from the self-assembly of triphenylene due to the decoupling effect and π-π stacking effect. This work offers a viable and inspiring pathway to control the phase transition temperature and phase structure ofTP SCLCPs via simply tailoring the spacer length and increasing the alkyl tail length of TP.

关键词： polymer synthesis Side-chain liquid crystalline polymers Phase structure Steric effect

Dual cooperative organocatalysts for one-pot synthesis of polyester-polythiocarbonate block copolymers from multiple monomers

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Science China Chemistry 2020年第12期63卷 1807-1814页

作者： Cheng-Jian Zhang Xun Zhang Xing-Hong Zhang Key Laboratory of Macromolecular synthesis and Functionalization Ministry of EducationDepartment of Polymer Science and EngineeringZhejiang UniversityHangzhou 310027China

The sequential arrangement of multiple monomer units in a polymer chain remains a major challenge in synthetic *** we describe a versatile route to the novel polyester-polythiocarbonate block copolymer from commercially available lactones, epoxides, and carbonyl sulfide(COS). A bicomponent organocatalyst combining triazabicyclodecene(TBD) with triethyl borane(TEB) generates two types of tunable active sites, i.e., TBD-capped alcohol via hydrogen bond and TEB-capped alcohol via O→B coordination bond, which can successively catalyze ring-opening polymerization of lactones and ring-opening copolymerization of COS and epoxides from mixed monomers in one pot. Because of the reversible activated propagating anions and fast activity exchange between the active and dormant species, all of the polymer chains are enchained with both polyester and polythiocarbonate blocks. Kinetic determination quantitatively confirms the proposed mechanism. This method enables diverse lactones and epoxides to form sulfur-containing block copolymers with readily tunable structures.

关键词： block copolymer polyester polythiocarbonate organocatalysis polymer synthesis

Hybrid π-conjugated polymers from dibenzo pentacyclic centers：precursor design,electrosynthesis and electrochromics

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Science China Chemistry 2017年第1期60卷 38-53页

作者： Kaiwen Lin Shuai Chen Baoyang Lu Jingkun Xu School of Pharmacy Jiangxi Science & Technology Normal University Nanchang 330013 China

π-Conjugated polymers(CPs)represent one of the quite important and rapidly growing branches of flexible electrochromic *** hybrid CPs employing dibenzo pentacycles(fluorenes,carbazoles,dibenzothiophenes,and dibenzofuran)as the backbones have received considerable attention owing to their special structures and interesting electrochromic *** studies show that polymers from these structures exhibit decent contrast ratios,favorable coloration efficiencies,low switching voltages,fast response time,excellent stability,and color ***,their electrochromic properties significantly depend on fine-tailoring of precursor monomer structures,and polymerization techniques and *** review devotes to showing a clear picture of the research progress of dibenzo pentacycle-centered CPs via electrochemical polymerization,including fluorenes,carbazoles,dibenzothiophenes,and dibenzofuran-based hybrid electrochromic *** influences of the tailored precursor structures on their electropolymerization and resultant polymer performances are highlighted,aiming at providing an insight for the development of novel fused ring-based polymer electrochromic materials.

关键词： fluorenes carbazoles dibenzothiophenes dibenzofuran polymer synthesis electrochemistry electrochromism

synthesis AND CHARACTERIZATION OF LIQUID CRYSTAL polymerS WITH T-SHAPED TWO-DIMENSIONAL MESOGENIC UNITS (Ⅱ)

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Chinese Journal of polymer Science 1997年第1期15卷 65-73页

作者：李自法郑世军张淑媛曹少魁李磊刘广胜周其凤 Mater. Eng. Dept. Zhengzhou Univ. Zhengzhou 450052 Chem. Dept. Peking Univ. Beijing 100871

A series of liquid crystalline polymers with T-shaped two-dimensional mesogenic unitswere synthesized via low temperature solution polycondensation of 2-(4'-alkoxy-phenyl)hydroquinone with various diacyl dichlorides. The polymers were found to be nematic andshown thermotropic liquid crystalline behaviors through observations using DSC, polarizedmicroscopy and X-ray diffraction. The melting temperature T_m and the isotropizationtemperature T_i of the polymers change regularly with varying of the monomer structures.

关键词： T-shaped two-dimensional mesogenic units Liquid crystal polymer polymer synthesis