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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 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

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Shape Memory Polymer Composites:4D Printing,Smart Structures,and Applications

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Research 2024年第3期2023卷 319-343页

作者： Shiyu Yan Fenghua Zhang Lan Luo Linlin Wang Yanju Liu Jinsong Leng Centre for Composite Materials and Structures Harbin Institute of Technology(HIT)No.2 Yikuang StreetHarbin 150000People's Republic of China Department of Astronautic Science and Mechanics Harbin Institute of Technology(HIT)No.92 West Dazhi StreetHarbin 150000People's Republic of China.

Shape memory polymers (SMPs) and their composites (SMPCs) are smart materials that can be stably deformed and then return to their original shape under external stimulation, thus having a memory of their shape. Three-dimensional (3D) printing is an advanced technology for fabricating products using a digital software tool. Four-dimensional (4D) printing is a new generation of additive manufacturing technology that combines shape memory materials and 3D printing technology. Currently, 4D-printed SMPs and SMPCs are gaining considerable research attention and are finding use in various fields, including biomedical science. This review introduces SMPs, SMPCs, and 4D printing technologies, highlighting several special 4D-printed structures. It summarizes the recent research progress of 4D-printed SMPs and SMPCs in various fields, with particular emphasis on biomedical applications. Additionally, it presents an overview of the challenges and development prospects of 4D-printed SMPs and SMPCs and provides a preliminary discussion and useful reference for the research and application of 4D-printed SMPs and SMPCs.

关键词： composites printing Smart

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Olefin Polymerization Behavior of Titanium(IV) Complexes with Fluorinated and Non-fluorinated Aliphatic Phenoxyimine Ligands

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Chinese Journal of Polymer Science 2024年第1期42卷 52-62,I0007页

作者： Vladislav A.Tuskaev Kasim F.Magomedov Svetlana Ch.Gagieva Dmitry A.Kurmaev Yulia V.Nelyubina Evgenii K.Golubev Maria D.Evseeva Viktor G.Vasil'ev Galina G.Nikiforova Mikhail I.Buzin Vyacheslav S.Bogdanov Boris M.Bulychev Department of Chemistry M.V.Lomonosov Moscow State UniversityMoscow 119992Russian Federation A.N.Nesmeyanov institute of Organoelement Compounds Russian Academy of SciencesMoscow119991Russian Federation Enikolopov institute of Synthetic Polymer Materials Russian Academy of SciencesMoscow 117393Russian Federation

A series of Ti(Ⅳ) dichloride and dialkoxide com plexes with phenoxyimine ligands containing fluorinated and nonfluorinated aliphatic imine fragments have been *** molecular structures of complexes 1 and 4 were established by single-crystal X-ray diffraction *** complexes adopt a distorted octahedral coordination structure around the titanium atom and two oxygen atoms are situated in trans position while two nitrogen atoms and two outgoing ligands(Cl or iPrO) are situated in cis *** of activators(MMAO-12 and combinations Et_nAICl_(3-n)+Bu_(2)Mg) and outgoing ligand(Cl or iPrO) nature on the catalytic activity and properties of the resulting polymers was *** Ti complexes,despite the nature of the outgoing ligands(Cl or iPrO) in the presence of Al/Mg activators,was found to display a high ethylene polymerization activity in the range 1600-3830 kg_(polymer)·mol_(Ti)^(-1)·h^(-1)·atm^(-1) with a viscosity average molecular weight(M_v) value in the range 1.1×10~6-7.1×10~6 Dalton(Da).The resulting UHMWPE can be processed by a solventless method into high-strength and high-modulus oriented *** rheological characteristics of a polymer melt have been *** absence of a cross-over point did not allow to compare the values of the molecular weight distribution of polymers obtained on fluorinated and non-fluorinated pre-catalysts,however,the estimation of the entanglement density is in good agreement with the mechanical characteristics of oriented film *** activation with methylalumoxane,the activity of the com plexes decreased very significantly;however,a polymer with a molecular weight of about 12 million Da was *** the process of ethylene/octene-1 copolymerization,fluorine-containing precatalysts showed a clear advantage over non-fluorinated analogues both in activity and in comonomer content.

关键词： FI catalysts Titanium(IV) (Co)polymerization Al/Mg co-catalyst Ultra-high molecular weight polyethylene

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Polyhydroxyurethanes from Biobased Monomers and CO_(2):A Bridge between Sustainable Chemistry and CO_(2) Utilization

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Chinese Journal of Chemistry 2024年第6期42卷 652-685页

作者： Tharinee Theerathanagorn Tanika Kessaratikoon Hafeez Ur Rehman Valerio D'Elia Daniel Crespy VISTEC Advanced Laboratory for Environment-Related Inorganic and Organic Syntheses Department of Materials Science and EngineeringVidyasirimedhi Institute of Science and Technology21210Wang ChanRayongThailand Department of Materials Science and Engineering Vidyasirimedhi Institute of Science and Technology21210Wang ChanRayongThailand

Polyhydroxyurethanes(PHUs)have received considerable attention in the last decade as potential alternatives to traditional phosgene-based polyurethanes(PUs).The development of suitable 5CC(five membered-ring cyclic carbonate)precursors bearing multiple carbonate moieties(multi-5CCs)is a key requisite for preparing PHUs by polyaddition reaction with bis-or *** sustainable PHUs from CO_(2)-based five-membered cyclic carbonates(5CCs)obtained from biobased epoxides is a valuable strategy to bridge CO_(2) utilization and the upcycling of renewable *** this context,while many multi-5CC monomers reported in the literature are oil-based,recent efforts have led to the development of a large variety of multifunctional 5CCs that are produced by the combination of CO_(2) and renewable resources such as fatty acids and vegetable oils,lignin,terpenes,and *** this work,recent crucial advances(2019—2023)on PHUs prepared from bis-and multi-5CCs produced from CO_(2) and(partially/potentially)biobased substrates are reviewed with respect to their synthesis,thermal and mechanical properties,and their recent,emerging applications.

关键词： CO_(2) conversion Polyhydroxyurethanes Cyclic carbonates Biobased compounds Fatty acids Functional polymers Monomers Renewable resources

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Modification strategies for non-aqueous, highly proton-conductive benzimidazole-based high-temperature proton exchange membranes

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Chinese Chemical Letters 2024年第4期35卷 43-51页

作者： Yunfa Dong Shijie Zhong Yuhui He Zhezhi Liu Shengyu Zhou Qun Li Yashuai Pang Haodong Xie Yuanpeng Ji Yuanpeng Liu Jiecai Han Weidong He National Key Laboratory of Science and Technology on Advanced Composites in Special Environments and Center for Composite Materials and StructuresHarbin Institute of TechnologyHarbin 150080China School of Petroleum Engineering Chongqing University of Science and TechnologyChongqing 401331China School of Physics University of Electronic Science and Technology of ChinaChengdu 610054China MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage School of Chemistry and Chemical EngineeringHarbin Institute of TechnologyHarbin 150001China Chongqing Research institute Harbin Institute of TechnologyChongqing 401151China School of Mechanical Engineering Chengdu UniversityChengdu 610106China

High-temperature proton exchange membranes(HT-PEMs) possess excellent thermal and outstanding electrochemical stability, providing an avenue to realize high-temperature proton exchange membranes fuel cells(HT-PEMFCs) with both superior power density and long-term durability. Unfortunately, polybenzimidazole(PBI), a typical material for conventional HT-PEMs, fails to compromise the high nonaqueous proton conductivity and high mechanical properties, thus hindering their practical *** efficient nonaqueous proton conduction is crucial for HT-PEMFC, and many insightful research works have been done in this area. However, there still lacks a report that integrates the host-guest interactions of phosphoric acid doping and the structural stability of polymers to systematically illustrate modification strategies. Here, we summarize recent advancements in enhancing the nonaqueous proton conduction of HT-PEMs. Various polymer structure modification strategies, including main chain and side group modification, cross-linking, blocking, and branching, are reviewed. Composite approaches of polymer, including compounding with organic porous polymers, filling the inorganic components and modifying with ionic liquids, etc., are also covered in this work. These strategies endow the HT-PEMs with more free volume, nanophase-separated structure, and multi-stage proton transfer channels, which can facilitate the proton transportation and improve their performance. Finally, current challenges and future directions for further enhancements are also outlined.

关键词： Benzimidazole Nonaqueous proton conduction Free volume Nanophase-separated structure Structure modification

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Assembly of functional carboxymethyl cellulose/polyethylene oxide/anatase TiO_(2) nanocomposites and tuning the dielectric relaxation, optical, and photoluminescence performances

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Journal of Semiconductors 2024年第7期45卷 26-38页

作者： Asmaa M.Ismail Abeer A.Reffaee Fawzy G.El Desouky Spectroscopy Department Physics Research InstituteNational Research CentreGizaCairo 12622Egypt Microwave Physics and Dielectrics Department National Research CentreDokkiCairoEgypt Solid State Physics Department Physics Research InstituteNational Research CentreGizaCairo 12622Egypt

Nanocomposite films consisting of carboxymethyl cellulose,polyethylene oxide(CMC/PEO),and anatase titanium diox-ide(TO)were produced by the use of sol-gel and solution casting ***2 nanocrystals were effectively incorporated into CMC/PEO polymers,as shown by X-ray diffraction(XRD)and attenuated total reflectance fourier transform infrared(ATR-FTIR)*** roughness growth is at high levels of TO nanocrystals(TO NCs),which means increasing active sites and defects in CMC/*** differential scanning calorimetry(DSC)thermograms,the change in glass transition temperature(Tg)val-ues verifies that the polymer blend interacts with TO *** increment proportions of TO NCs have a notable impact on the dielectric performances of the nanocomposites,as *** electrical properties of the CMC/PEO/TO nanocomposite undergo significant *** nanocomposite films exhibit a red alteration in the absorption edge as the concentration of TO NCs increases in the polymer *** decline in the energy gap is readily apparent as the weight percentage of TO NCs *** photoluminescence(PL)emission spectra indicate that the sites of the luminescence peak maximums show slight variation;peaks get wider,while their intensities decrease dramatically as the concentration of TO *** nanocomposite materials show potential for multifunctional applications including optoelectronics,antireflection coatings,pho-tocatalysis,light emitting diodes,and solid polymer electrolytes.

关键词： anatase TiO_(2) CMC/PEO nanocomposites optical photoluminescent electrical optoelectronics

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Epoxy Thermosets with Self-Healing Ability

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Journal of Materials Science and Chemical Engineering 2015年第7期3卷 162-167页

作者： Eugenio Amendola Stefania Dello Iacono Antonello Pastore Massimiliano Curcio Alfonso Iadonisi National Research Council (cnr) Institute for Polymers Composites and Biomaterials (IPCB) Portici Italy University of St. Andrews St. Andrews UK Department of Chemical Sciences University of Naples “Federico II” Napoli Italy

A hybrid epoxy resin with intrinsic self healing properties has been prepared from a bifunctional Diels-Alder (DA) adduct. The obtained network, based on conventional Diglycidyl ether of BisphenolA (DGEBA) and DA epoxy, leads to simultaneous tuning of physical-chemical properties and healing capability. The self-repairing behavior has been verified by means of scratch recovery observation and micromechanical analysis. A satisfactory morphological and mechanical recovery has been achieved by thermal stimulus, leading to very promising application in the field of adhesives and structural applications.

关键词： Diels-Alder Self-Healing Epoxy Resin Scratch Recovery Nanoindentation

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Supramolecular Polymerization of Hydrogen-Bonded Trimers in Bulk and Aqueous Medium

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CCS Chemistry 2024年第6期6卷 1458-1465页

作者： Freek V.de Graaf Stef A.H.Jansen Sandra M.C.Schoenmakers Bas van Genabeek Marle E.J.Vleugels Bart W.L.van den Bersselaar E.W.Meijer Ghislaine Vantomme institute for Complex Molecular Systems Laboratory of Macromolecular and Organic ChemistryEindhoven University of Technology5600 MBEindhoven School of Chemistry and RNA institute University of New South WalesSydneyNew South Wales 2052

Synthetic molecules that form functional noncovalent assemblies in water have received much attention for their potential applications as *** this work,we introduce a novel water-compatible monomer based on the phthalhydrazide moiety that assembles into hydrogen-bonded trimeric *** bulk,the material exhibits a cylindrical nanostructure in the liquid-crystalline phase at elevated temperatures,morphologically distinct from the crystalline lamellar *** water,these molecules effectively form cylinders in a one-dimensional fashion,yielding fibrous *** formation of these supramolecular polymers follows a cooperative mechanism,as evidenced by denaturation *** trimerized pattern represents a new category of aqueous su pramolecular polymers with future prospects for functional complex molecular systems.

关键词： noncovalent chemistry supramolecular polymers hydrogen bonding cooperativity nanostructure

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Introducing urea into tirapazamine derivatives to enhance anticancer therapy

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National Science Review 2024年第4期11卷 245-253页

作者： Yajun Xu Jianlin Lv Chaoying Kong Ya Liu Kun Wang Zhaohui Tang Xuesi Chen Key Laboratory of Polymer Ecomaterials Changchun Institute of Applied ChemistryChinese Academy of Sciences School of Applied Chemistry and Engineering University of Science and Technology of China

Tirapazamine（TPZ） has been approved for multiple clinical trials relying on its excellent anticancer ***,as a typical hypoxia-activated prodrug（HAP）,TPZ did not exhibit survival advantages in Phase Ⅲ clinical trials when used in combination therapy due to the insufficient hypoxia levels in patients' *** this study,to improve the therapeutic effects of TPZ,we first introduced urea to synthesize a series of urea-containing derivatives of *** urea-containing TPZ derivatives showed increased hypoxic cytotoxicity（9.51-30.85-fold） compared with TPZ,while maintaining hypoxic ***,one of these derivatives,showed 20-fold higher cytotoxicity than TPZ while maintaining a similar hypoxic cytotoxicity *** highly efficiently deliver TPZP to the tumors and reduce its side effects on healthy tissues,we further prepared TPZP into a nanodrug with fibrin-targeting ability:***4-NPs,a vascular disrupting agent,was used to increase the fibrin level within tumors and exacerbate tumor *** being combined with CA4-NPs,FT11-TPZP-NPs can accumulate in the hypoxia-aggravated tumors and activate sufficiently to kill tumor *** a single-dose treatment,FT11-TPZP-NPs+CA4-NPs showed a high inhibition rate of 98.1% against CT26 tumor models with an initial volume of ～480 mm3and four out of six tumors were completely eliminated;it thereby exerted a significant antitumor *** study provides a new strategy for improving the therapeutic effect of TPZ and other HAPs in anticancer therapy.

关键词： tirapazamine vascular disrupting agent hypoxia-activated prodrug combretastatin A4 urea

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Synthesis and Phase Behavior of Poly(1-alkyne) with Liquid Crystalline-induced Luminescence Enhancement

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Chemical Research in Chinese Universities 2010年第6期26卷 1035-1044页

作者： ZHOU Dan CHEN Yi-wang CHEN Lie LI Fan NIE Hua-rong YAO Kai institute of polymers Department of Chemistry Nanchang University Nanchang 330031 P. R. China

Poly（1-alkyne） with octoxy spacer —{[HC=C（CH2）8O—terphenyl—CN]}n—（PA8CN） and terphenyl liquid crystalline pendant was synthesized,and the effects of structure on the optical properties,especially the liquid crystallinity behavior of the polymer and monomer were *** monomer was prepared in high yields（92.30%） by coupling and etherification reactions and successfully polymerized in the presence of Rh catalyst and Et3N cocatalyst in high yields with trans-rich（86.27%） stereoregular *** to the monomer showing mixed monolayer structure,its corresponding polymer PA8CN formed homogeneous monolayer *** photoexcitation,strong blue emission peak of PA8CN appeared at 413 nm[fluorescence quantum yield,ΦF = 68% when excited at 330 nm in tetrahydrofuran（THF） solution].Compared with its solid film photoexcitated at 330 nm at room temperature,the UV light-emitting band of PA8CN solid film from its liquid crystalline with liquid nitrogen quenched rapidly at 236 ℃ was red-shift 10 nm with higher intensity,which may be ascribed to the fact that the effectual conjugation and the order degree of the molecule in the liquid crystalline state of the polymer were enhanced,the energy loss caused by the thermal vibration was decreased,thus resulting in the observed hyperchromic effect.

关键词： Polyacetylene Liquid crystallinity Phase transition Photoluminescence

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