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| Open AccessElectron transfer in the respiratory chain at low salinity
Previous studies have shown that cellular electrostatic interactions are influential. Here the authors use cryo-EM and steady-state kinetic studies to investigate electrostatic interactions between cytochrome (cyt.) c and the complex (C) III2-IV supercomplex from S.cerevisiae at low salinity.
- Ana Paula Lobez
- , Fei Wu
- & Agnes Moe
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Article
| Open AccessCohesive energy discrepancy drives the fabrication of multimetallic atomically dispersed materials for hydrogen evolution reaction
Atomically dispersed metallic materials attract tremendous attention. Here the authors explore a general method based on the discrepancy in cohesive energy of the metals to synthesize a large library of bi-/multi-metallic single atom/atomic cluster materials for electrocatalytic hydrogen evolution.
- Xinyi Yang
- , Wanqing Song
- & Wenbin Hu
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Article
| Open AccessEfficient metal free organic radical scintillators
The development of metal-free organic X-ray scintillators combining X-ray absorption, efficient exciton utilization, and short luminescence lifetimes, remains challenging. Here, the authors present a strategy for achieving augmented X-ray scintillation through the utilization of halogenated open-shell organic radical scintillators.
- Ansheng Luo
- , Jingru Zhang
- & Wei Huang
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Article
| Open AccessUltrathin near-infrared transmitting films enabled by deprotonation-induced intramolecular charge transfer of a dopant
Near-infrared transparent films have a number of applications, but combining elimination of UV-vis light and the balance of film thickness and transmittance is challenging. Here, the authors report the development of a thin material with good transmittance and a suitable wavelength cutoff.
- Dingfang Hu
- , Lingya Peng
- & Yu Fang
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Article
| Open AccessAsymmetric dihydroboration of allenes enabled by ligand relay catalysis
Catalytic asymmetric hydroboration of unsaturated bonds is the most straightforward method for the construction of chiral organoboron compounds but enantioselective hydroboration of allenes is challenging. Here, the authors report a cobalt-catalyzed asymmetric dihydroboration of allenes using a ligand relay strategy with two simple ligands to obtain chiral 1,4-diboronate products.
- Yaqin Lei
- , Yu Kong
- & Wanxiang Zhao
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Article
| Open AccessExploring dynamic solvation kinetics at electrocatalyst surfaces
Interfacial ion solvation is omnipresent in electrochemistry. Sarabia et al. now explore solvation kinetics with a millisecond time resolution and shine light on the critical role of the solvent during dynamic catalyst and electrosorption kinetics.
- Francisco Sarabia
- , Carlos Gomez Rodellar
- & Sebastian Z. Oener
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Article
| Open AccessFrustrated charge transfer in vibrationally inelastic Ar++N2 collisions via hard collision glory scattering
Inelastic collisions between small particles typically lead to low/high vibrational excitation when forward/backward scattered. Here, the authors show a reversal for this behavior in the nonreactive scattering of Ar+ ions with neutral N2 molecules.
- Guodong Zhang
- , Dandan Lu
- & Hong Gao
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Article
| Open AccessCombination of nanoparticles with single-metal sites synergistically boosts co-catalyzed formic acid dehydrogenation
The area of catalytic dehydrogenation is largely dominated using precious metals. Here the authors introduce a new class of more affordable Co-based catalysts, where highly dispersed single-metal sites work synergistically with small, well-defined nanoparticles to enable efficient formic acid dehydrogenation
- Yanzhe Shi
- , Bingcheng Luo
- & Xiang Li
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Article
| Open AccessMachine learning the electric field response of condensed phase systems using perturbed neural network potentials
External electric fields are pivotal in modifying chemical reactivity for energy applications. Here the authors introduce a modular approach to include them in machine learning molecular dynamics simulations of condensed phase systems.
- Kit Joll
- , Philipp Schienbein
- & Jochen Blumberger
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Article
| Open AccessPhotocatalytic dihydroxylation of light olefins to glycols by water
A direct, selective photocatalytic method for synthesizing glycols from olefins at room temperature uses water as the oxidizing agent and H2 as byproduct. The hydroxylation proceeds by hydroxyl radicals formed by photocatalytic dissociation of water.
- Chunyang Dong
- , Yinghao Wang
- & Vitaly V. Ordomsky
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Article
| Open AccessUnderstanding the origin of lithium dendrite branching in Li6.5La3Zr1.5Ta0.5O12 solid-state electrolyte via microscopy measurements
Lithium dendrite growth in solid-state electrolytes is a significant challenge for next-generation battery development. Here, authors used dark-field X-ray microscopy to investigate dislocations near dendrite tips, suggesting that stress-induced dislocation may influence dendrite branching and material fracture.
- Can Yildirim
- , Florian Flatscher
- & Daniel Rettenwander
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Article
| Open AccessStrategically engineered Au(I) complexes for orchestrated tumor eradication via chemo-phototherapy and induced immunogenic cell death
Nanomedicine has promise for treatment of cancer, but achieving targeting and efficacy is challenging. Here, the authors report the development of gold-based aggregation-induced emission materials that demonstrate tumour cell specific targeting and lead to cell death.
- Na Feng
- , Zhen Peng
- & Jing Zhang
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Article
| Open AccessSurface fluorination of BiVO4 for the photoelectrochemical oxidation of glycerol to formic acid
This work reports a surface fluorination strategy to construct dynamic dual hydrogen bonds on semiconducting BiVO4 photoelectrode for glycerol oxidation to value-added C1 production formic acid in acidic solution.
- Yang Liu
- , Huishan Shang
- & Xu Xiang
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Article
| Open AccessStable and homogeneous intermetallic alloys by atomic gas-migration for propane dehydrogenation
Intermetallic alloys (IMAs) hold significant potential for catalysis. Here, the authors present a robust gas-migration method for synthesizing stable and uniform IMAs, which exhibit exceptional stability over 1300 h in propane dehydrogenation.
- Pingping Wei
- , Sai Chen
- & Jinlong Gong
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Article
| Open AccessMachine learning-assisted dual-atom sites design with interpretable descriptors unifying electrocatalytic reactions
Interpretable machine learning offers a powerful method for accelerating catalyst design. Here the authors report an interpretable descriptor model to unify activity and selectivity prediction for multiple electrocatalysis using only easily accessible intrinsic properties.
- Xiaoyun Lin
- , Xiaowei Du
- & Jinlong Gong
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Article
| Open AccessGiant gateable thermoelectric conversion by tuning the ion linkage interactions in covalent organic framework membranes
Membranes with high permselectivity in high salinity conditions are desirable for efficient energy conversion. Here, the authors address the challenge by modifying the distribution of electrostatic potentials in the linkages of covalent organic framework membranes and apply the material to the conversion of low-grade waste heat into electrical energy.
- Shijie Yin
- , Jianguo Li
- & Qi Sun
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Article
| Open AccessScalable crystal structure relaxation using an iteration-free deep generative model with uncertainty quantification
Structure relaxation is an iterative process particularly demanding in large-scale material discovery campaigns. Here, the authors realize a deep generative model able to relax material structures in a single step while estimating its accuracy.
- Ziduo Yang
- , Yi-Ming Zhao
- & Lei Shen
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Article
| Open AccessDirected crystallization of a poly(3,4-ethylenedioxythiophene) film by an iron(III) dodecyl sulfate lamellar superstructure
PEDOT:PSS is a conductive polymer with potential as electrodes in flexible electronics, but conductivity is not always satisfactory. Here, the authors report the use of dodecyl sulfate in place of polystyrene sulfonate to prepare a durable and conductive film with large crystal domains.
- Feng Ma
- , Sang-il Choi
- & Sungsoo Kim
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Article
| Open AccessConstructing CO-immune water dissociation sites around Pt to achieve stable operation in high CO concentration environment
Here, authors report a Pt-based catalyst resistant to high concentration CO poisoning for fuel cell applications, making it possible to use reformed hydrogen directly as fuel for fuel cells.
- Daojun Long
- , Yongduo Liu
- & Zidong Wei
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Article
| Open AccessExtending the defect tolerance of halide perovskite nanocrystals to hot carrier cooling dynamics
The efficiency of lead-halide perovskite photovoltaics is related to the tolerance of their band-edge charge-carriers to point defects. Here, the authors show that this tolerance can be extended to hot carriers depending on the defect energy level.
- Junzhi Ye
- , Navendu Mondal
- & Robert L. Z. Hoye
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Article
| Open AccessOperando identification of the oxide path mechanism with different dual-active sites for acidic water oxidation
Microscopic reaction pathways are crucial for electrochemical performance, but manipulating them remains challenging. Here, the authors report an approach that involves integrating Mn into RuO2 catalysts to switch the reaction mechanism of the oxygen evolution reaction from a traditional single metal-site adsorbate evolution mechanism to a different dual-metal-site oxide path mechanism.
- Qianqian Ji
- , Bing Tang
- & Wensheng Yan
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Article
| Open AccessFerroelastic ionic organic crystals that self-heal to 95%
Self-healing in structurally ordered materials is restricted by slow interfacial mass transport and the need for ideal physical alignment. Here the authors show self-healing in an anilinium bromide crystals achieving up to 95% recovery through ferroelastic detwinning.
- Marieh B. Al-Handawi
- , Patrick Commins
- & Panče Naumov
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Article
| Open AccessMatrix-induced defects and molecular doping in the afterglow of SiO2 microparticles
Silica encapsulation can quench nonradiative relaxation and yield afterglow emission in materials. Here, the authors transfer this strategy to molecular emitters by doping them into silica microparticles enhancing both emission intensity and lifetimes.
- Xue Chen
- , Mengfen Che
- & Wei Huang
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Article
| Open AccessIndirect-to-direct bandgap transition in GaP semiconductors through quantum shell formation on ZnS nanocrystals
The indirect bandgap in GaP semiconductors limits its efficiency in optoelectronic applications. Here the authors realize a direct bandgap by forming ultrathin GaP quantum shells on ZnS nanocrystals, greatly enhancing luminescence efficiency.
- Hongjoo Shin
- , Doosun Hong
- & Yeon Sik Jung
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Article
| Open AccessData-driven discovery of potent small molecule ice recrystallisation inhibitors
Controlling ice formation is crucial for cryopreservation. Here, authors developed machine learning models to predict ice recrystallisation inhibition by small molecules, showcasing a data-driven approach for cryoprotectant discovery.
- Matthew T. Warren
- , Caroline I. Biggs
- & Gabriele C. Sosso
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Article
| Open AccessCobalt-catalyzed hydrothiolation of alkynes for the diverse synthesis of branched alkenyl sulfides
Branched alkenyl sulfides are useful moieties in synthesis and materials. Here, the authors disclose a hydromethylthiolation of alkynes via cobalt hydride catalysis, resulting in Markovnikov regioselectivity, proceeding via electrophilic thiolation.
- Jiale Ying
- , Yan Tan
- & Zhan Lu
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Article
| Open AccessThe concept of Gallium-controlled double C–H functionalization of aliphatic CH2-groups driven by Vinyl carbocations
The direct C–H activation of inert C(sp3)–H bonds in a hydrocarbon chain is an attractive target in organic synthesis but C-H activation driven by vinyl carbocations remains underdeveloped. Here, the authors design a double C(sp3)–H functionalization of unactivated alkyl CH2 groups to produce substituted quaternary carbon stereocenter via insertion of vinyl carbocations.
- Roman A. Novikov
- , Denis D. Borisov
- & Yury V. Tomilov
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Article
| Open AccessDual-engine-driven realizing high-yield synthesis of Para-Xylene directly from CO2-containing syngas
The direct synthesis of light aromatics, particularly para-xylene (p-X), from syngas/CO2 is gaining considerable attention, though enhancing the space-time yield (STY) of p-X remains a significant challenge. Here, the authors develop a dynamic ‘dual-engine-driven’ catalytic system that achieves a remarkably higher p-X STY by integrating ZnCr and FeMn with Z5@SiO2 capsule zeolite.
- Xuemei Wu
- , Chengwei Wang
- & Noritatsu Tsubaki
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Article
| Open AccessDesigning 2D carbon dot nanoreactors for alcohol oxidation coupled with hydrogen evolution
Cu-doped ZnIn2S4 nanosheets decorated with carbon dots are reported for the photocatalytic oxidation of organic alcohols coupled with H2 evolution with enhanced yields due to efficient charge accumulation and mass transfer at the catalyst surface.
- Qitao Chen
- , Baodong Mao
- & Zhenhui Kang
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Article
| Open AccessIntegrated electrochemical and chemical system for ampere-level production of terephthalic acid alternatives and hydrogen
The development of 2,5-furandicarboxylic acid is crucial for advancing polymer chemistry, but challenges in product separation in electrosynthesis remain. Here, the authors introduce an integrated electrochemical and chemical system, achieving high-purity 2,5-furandicarboxylic acid synthesis and hydrogen coproduction without the need for distillation.
- Lin Chen
- , Chang Yu
- & Jieshan Qiu
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Article
| Open AccessEnantioselective formal (3 + 3) cycloaddition of bicyclobutanes with nitrones enabled by asymmetric Lewis acid catalysis
The absence of catalytic asymmetric methods for synthesizing chiral (hetero)bicyclo[n.1.1]alkanes has hindered their application in new drug discovery. Herein the authors report an enantioselective formal (3 + 3) cycloaddition of bicyclobutanes with nitrones using a chiral Lewis acid catalyst for the synthesis of hetero-bicyclo[3.1.1]heptane.
- Wen-Biao Wu
- , Bing Xu
- & Jian-Jun Feng
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Article
| Open AccessSynthesis and screening of a library of Lewisx deoxyfluoro-analogues reveals differential recognition by glycan-binding partners
Distinguishing between different proteins that each bind to the same type of glycan is challenging. Here, the authors demonstrate that an enzymatically synthesised library of Lewisx ‘glycofluoroforms’ that feature site-specific fluorination can discriminate closely related proteins.
- Kristian Hollingsworth
- , Antonio Di Maio
- & Bruno Linclau
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Article
| Open AccessStereospecific supramolecular polymerization of nanoclusters into ultra-long helical chains and enantiomer separation
Understanding the mechanism for supramolecular polymer assembly from nanoclusters bearing hierarchy and homochirality is challenging. Here, the authors report a cooperative self-assembly strategy using ionic complexes with chiral surfactants through a nucleation-elongation growth mechanism with chiral self-sorting and prepare a permeable membrane for the separation of histidine derivatives.
- Zexi Zhu
- , Guohua Zhang
- & Lixin Wu
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Article
| Open AccessPerfluoroalkyl-modified covalent organic frameworks for continuous photocatalytic hydrogen peroxide synthesis and extraction in a biphasic fluid system
Photocatalytic H2O2 synthesis is often performed in lab-scale batch reactors with low efficiency. Here, the authors report a biphasic fluid system that enables continuous H2O2 synthesis and automatic product extraction, addressing the limitations of traditional methods.
- Chaochen Shao
- , Xiaohan Yu
- & Yanguang Li
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Article
| Open AccessTemplate-dependent DNA ligation for the synthesis of modified oligonucleotides
Chemical modification of DNA is a common strategy to improve the properties of oligonucleotides. Herein, the authors report a robust method based on the template-dependent DNA ligation of shortmer fragments by DNA ligases, which is compatible with numerous chemical modifications and applicable to short (~20 nt) and longer (<100 nt) sequences.
- Nazarii Sabat
- , Andreas Stämpfli
- & Marcel Hollenstein
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Article
| Open AccessDesigning neighboring-site activation of single atom via tunnel ions for boosting acidic oxygen evolution
Realizing an efficient turnover frequency by modifying the reaction configuration is crucial in designing single-atom catalysts. Here, authors report a “single atom–double site” concept, which involves activating inert atom redox chemistry.
- Yixin Hao
- , Sung-Fu Hung
- & Shengjie Peng
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Article
| Open AccessSuper-resolution techniques to simulate electronic spectra of large molecular systems
Calculating electronic spectra of large systems is computationally challenging. Here, the authors combine exact short-time dynamics with approximate frequency space methods to capture narrow features embedded in a dense manifold of smaller peaks.
- Matthias Kick
- , Ezra Alexander
- & Troy Van Voorhis
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Review Article
| Open AccessThe paradox of thermal vs. non-thermal effects in plasmonic photocatalysis
The authors present a comprehensive review exploring the mechanistic understanding of plasmonic photocatalysis through examining the evidence for and interplay of thermal and non-thermal effects in this broad class of reactions.
- Rishi Verma
- , Gunjan Sharma
- & Vivek Polshettiwar
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Article
| Open AccessPrebiotic chiral transfer from self-aminoacylating ribozymes may favor either handedness
Life is homochiral, and prior work posited that D-RNA may interact preferentially with L-amino acids. Here, the authors show that self-aminoacylating D-RNAs do not have an intrinsic preference for L-amino acids, suggesting that either handedness could emerge from early living systems.
- Josh Kenchel
- , Alberto Vázquez-Salazar
- & Irene A. Chen
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Article
| Open AccessHybrid lipid-AuNP clusters as highly efficient SERS substrates for biomedical applications
Surface Enhanced Raman Scattering (SERS) detection is often limited by difficulties in preparing adequate tags – normally metallic nanoparticles (NPs) functionalised with Raman-active molecules. Here, the authors introduce LipoGold Tags, a platform where clusters of gold NPs self-assemble on lipid vesicles. These tags are used for SERS detection.
- Jacopo Cardellini
- , Caterina Dallari
- & Debora Berti
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Article
| Open AccessZeolite-promoted platinum catalyst for efficient reduction of nitrogen oxides with hydrogen
The integration of Pt-oxide catalyst systems with zeolites demonstrates considerable promise for reducing nitrogen oxide emissions at low temperatures from fossil-fuel or hydrogen-powered internal combustion engines.
- Shaohua Xie
- , Liping Liu
- & Fudong Liu
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Article
| Open AccessMain-group compounds selectively activate natural gas alkanes under room temperature and atmospheric pressure
Activation of natural gas alkanes using main-group systems typically requires heating or photo-irradiation under high atmospheric pressure with low regioselectivity. Here the authors report Lewis acid-carbene adduct activation of C–H bonds in ethane, propane and n-butane under one atmospheric pressure and at room temperature with high selectivity.
- Runbo Pei
- , Wenju Chang
- & Xinping Wang
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Article
| Open AccessAutomated design of multi-target ligands by generative deep learning
Chemical language models are deep learning models trained with molecules in string representation. They enable data-driven de novo design of molecules with tailored features. Here, the authors used chemical language models to design multi-target ligands.
- Laura Isigkeit
- , Tim Hörmann
- & Daniel Merk
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Article
| Open AccessCouple-close construction of non-classical boron cluster-phosphonium conjugates
2D π-conjugated systems incorporated with heteroatoms can suffer from stability issues and aggregation-induced quenching effects. Here, the authors develop a methodology for the synthesis of cluster-ring-fused 3D aromatic heterocycles, which could find use in functional materials, via the palladium-catalyzed B–H activation of boron clusters.
- Zhaofeng Sun
- , Jibo Zong
- & Hong Yan
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Article
| Open AccessUnveiling crystal orientation-dependent interface property in composite cathodes for solid-state batteries by in situ microscopic probe
A bottleneck in solid-state batteries is the solid electrode-electrolyte interface being maintained over repeated cycles. Here, the authors use an epitaxial model system to probe and control the interface in real time.
- Sunyoung Lee
- , Hayoung Park
- & Kisuk Kang
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Article
| Open AccessImplementing reactivity in molecular dynamics simulations with harmonic force fields
Molecular dynamics is a common tool to study microscopic physicochemical systems, however, it is limited by the inhability to form and break chemical bonds. Here the authors present a method to modify traditional force-fields implementing bond dissociation and bond forming.
- Jordan J. Winetrout
- , Krishan Kanhaiya
- & Hendrik Heinz
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Article
| Open AccessSynergy of pore size and silanols in an –SVR-type zeolite for efficient dynamic benzene/cyclohexane separation
Purification of cyclohexane serves as a feedstock to produce resins, nylon fibers and pharmaceutical intermediates. Here authors combine specific pore sizes with silanols within a zeolite framework to improve the separation of cyclohexane from benzene, addressing the challenge of their molecular size similarity.
- Yaqi Fan
- , Xiaomin Tang
- & Yanhang Ma
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Article
| Open AccessDialkylation of CF2 unit enabled by cobalt electron-shuttle catalysis
The difluoromethylene subunit can confer advantageous biological properties to compounds of interest, and the incorporation of this moiety in mild and selective conditions is an active pursuit in synthetic organic chemistry. Here, the authors append a CF2 biradical synthon to two carbon units via cobalt catalysis.
- Changqing Rao
- , Tianze Zhang
- & Hanmin Huang
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Article
| Open AccessFully recyclable and tough thermoplastic elastomers from simple bio-sourced δ-valerolactones
While a large number of chemically recyclable thermoplastics have been developed in recent years, technologically bio-based and fully recyclable thermoplastic elastomers (TPEs) with excellent mechanical properties are lacking. Here the authors demonstrate an all δvalerolactone-based polyester tri-BCP TPEs, which exhibit not only closed-loop chemical recyclability but also exceptional toughness.
- Kai Ma
- , Hai-Yan An
- & Tie-Qi Xu
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