jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Huijie Wei | Faxiang Qin
Source: ACS Applied Materials & Interfaces (article, 2024-12-21)
Field: Chemistry — Inorganic Chemistry

Electrochemical Synthesis and Conductivity Fine Tuning of the 2D Iron-Quinoid Metal–Organic Framework Electrically conducting 2D metal-organic frameworks (MOFs) with hexagonal 2D lattices like other 2D van der Waals stacked materials are attracting increasing interest. The conductivity can be effectively regulated through electronic structure adjustment thanks to the chemical and physical flexibility and adjustability of MOFs. In this regard, through a simple and rapid electrochemical method, 2D conductive iron-quinoid MOFs were synthesized. The conductivity of the obtained MOF film reached 1.7(7) S/m. With the increase of reaction time, the 2D network was oxidized partially, and the conductivity decreased down to 0.5(7) S/m. The DFT calculation results showed a narrow bandgap of the 2D crystal cell. Further quantum chemical calculations of the bimetal unit of the iron-quinoid MOF revealed the expansion of the bandgap as the 2D MOF network is gradually oxidized. This work proves the feasibility of fine-tuning macroscopic conductivity from an electronic structure. The combined organic and inorganic chemical structure of MOF materials provides a larger operating space for this fine regulation than that of pure inorganic materials. This conductive 2D iron-quinoid MOF film provides a new option for the development of novel microelectronic devices. Materials science ; Conductivity ; Electrochemistry ; Nanotechnology ; Metal-organic framework ; Band gap ; Electrical conductor ; van der Waals force ; Chemical engineering ; Metal ; Inorganic chemistry ; Molecule ; Electrode ; Optoelectronics ; Physical chemistry ; Organic chemistry ; Composite material ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Graphene research and applications
Authors: Sheng Fu | Hao Jia | Xinmiao Meng | Chengyuan Wang | Qian Li | Lei Li | Jiaxiang Yang | Helin Niu
Source: Materials Horizons (article, 2024-10-29)
Field: Materials Science — Materials Chemistry

Fine-tuning the molecular conformation and packing structures of coumarin-based luminogens to achieve distinct piezochromic properties upon mechanical grinding and under hydrostatic pressures Organic luminogens (OLs) exhibiting piezochromic (PC) properties have drawn much attention owing to their great application potentials. Both mechanical grinding (MG) and hydrostatic pressures (HP) can induce PC behaviors of OLs, and it is highly desirable to combine the two strategies to study the PC properties of OLs for comprehensively exploring their application scopes and deeply understanding the intrinsic PC mechanisms. In this work, four coumarin derivatives with different substituents at 3- or 4-positions are designed and synthesized to investigate their PC properties by MG and under HP. By MG, two materials show PL shifts, and the PL of the other two molecules barely change. In contrast, under HP, these molecules all exhibit PL shifts, but with different pressure coefficients. In addition, they show different reversibility of PL change after releasing HP. The different molecular conformation and packing structure changing manners of the materials, indicated by single-crystal and powder X-ray diffraction patterns, and <i>in situ</i> PL lifetime analysis, are anticipated to induce distinct PC behaviors upon disparate force stimulus. Our study indicates that fine-tuning the functionalization position of coumarin derivatives is a powerful strategy to engineer their molecular conformation and packing structures, thus developing versatile pressure-responsive OLs. Grinding ; Coumarin ; Materials science ; Fluorescence ; Nanotechnology ; Chemical physics ; Chemistry ; Composite material ; Optics ; Organic chemistry ; Physics Luminescence and Fluorescent Materials ; Polydiacetylene-based materials and applications ; Photochromic and Fluorescence Chemistry
Authors: Vivien Nagy | Sabina Quader | Már Másson
Source: International Journal of Biological Macromolecules (article, 2024-10-16)
Field: Materials Science — Biomaterials

Fine-tuning the cytotoxicity profile of N,N,N-trimethyl chitosan through trimethylation, molecular weight, and polyelectrolyte complex nanoparticles Polyelectrolyte ; Chitosan ; Nanoparticle ; Cytotoxicity ; Chemistry ; Chemical engineering ; Polymer chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Polymer ; Biochemistry Nanocomposite Films for Food Packaging ; Advanced Drug Delivery Systems ; biodegradable polymer synthesis and properties
Authors: Ruijun Feng | Chi Zhang | Yang Zhang
Source: TrAC Trends in Analytical Chemistry (article, 2024-01-13)
Field: Materials Science — Materials Chemistry

Large language models for biomolecular analysis: From methods to applications Adaptation (eye) ; Computer science ; Data science ; Management science ; Engineering ; Biology ; Neuroscience Machine Learning in Materials Science ; Machine Learning in Bioinformatics ; RNA and protein synthesis mechanisms
Authors: Kenji Takada | M. Ito | Naoya Fukui | Hiroshi Nishihara
Source: Communications Chemistry (article, 2024-08-22)
Field: Materials Science — Polymers and Plastics

Modulation between capacitor and conductor for a redox-active 2D bis(terpyridine)cobalt(II) nanosheet via anion-exchange Ionic polymers are intriguing materials whose functionality arises from the synergy between ionic polymer backbones and counterions. A key method for enhancing their functionality is the post-synthetic ion-exchange reaction, which is instrumental in improving the chemical and physical properties of polymer backbones and introducing of the functionalities of the counterions. Electronic interaction between host polymer backbone and guest ions plays pivotal roles in property modulation. The current study highlights the modulation of responses to external electric field in cationic bis(terpyridine)cobalt(II) polymer nanofilms through anion-exchange reactions. Initially, as-prepared chloride-containing polymers exhibited supercapacitor behaviour. Introducing anionic metalladithiolenes into the polymers altered the behaviour to either conductive or insulative, depending on the valence of the metalladithiolenes. This modulation was accomplished by fine tuning of charge-transfer interactions between the bis(terpyridine)cobalt(II) complex moieties and redox-active anions. Our findings open up new avenue for ionic polymers, showcasing their potential as versatile platform in materials science. Counterion ; Ionic bonding ; Terpyridine ; Polymer ; Cobalt ; Nanosheet ; Redox ; Materials science ; Polymerization ; Prussian blue ; Cationic polymerization ; Ion ; Polymer chemistry ; Chemistry ; Inorganic chemistry ; Nanotechnology ; Electrochemistry ; Electrode ; Organic chemistry ; Metal ; Physical chemistry Conducting polymers and applications ; Supercapacitor Materials and Fabrication ; Advanced Battery Materials and Technologies
Authors: Yixin Xu | Yuqing Liang | Wenru Liu | Huikang Fang | Hongkun Li | Shun‐Jun Ji | Zhong‐Jian Cai
Source: Organic Letters (article, 2024-10-16)
Field: Chemistry — Organic Chemistry

Pd-Catalyzed Dual C–H Activation/Cyclization: Convergent and Divergent Synthesis of 1-Azahelicenes Herein, we report a convergent synthesis of 1-azahelicenes using easily available quinoline derivatives and cyclic diaryliodonium salts as starting materials. This reaction undergoes a palladium-catalyzed dual C-H activation/cyclization process to give facile access to a wide range of 1-aza[5]helicenes and 1-aza[6]helicenes with abundant functional groups (including F, Cl, Br, I, CF<sub>3</sub>, SeR, SR, and heteroaryl) in moderate to excellent yields, thereby providing new opportunities to fine-tune the properties of the helicene backbone. In addition, the obtained products could be further transformed into helicene-based Lewis base catalysts and redox switch materials easily. Notably, one selected 1-azahelicene shined bright yellow light by aggregation. These features enlarge the chemical space of 1-azahelicenes and inspire further utilization in other areas of research. Chemistry ; Catalysis ; Dual (grammatical number) ; Dual role ; Combinatorial chemistry ; Stereochemistry ; Medicinal chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Synthesis of Indole Derivatives ; Cyclopropane Reaction Mechanisms
Authors: Min Xie | Hao‐Yi Huang | Yu‐Ting Huang | Yun-Cong Ye | Zhongzheng Cai | Jian‐Bo Zhu
Source: ACS Macro Letters (article, 2024-12-23)
Field: Materials Science — Biomaterials

Syndioselective Ring-Opening Polymerization of β-Lactones Enabled by Dimethylbiphenyl-Salen Yttrium Complexes Polyhydroxyalkanoates (PHAs) have served as promising alternatives to traditional petroleum-based plastics. Chemical synthesis of stereoregular PHAs via stereocontrolled ring-opening polymerization (ROP) of racemic β-lactones was a desired strategy with a formidable challenge. Herein, we developed a class of DiMeBiPh-salen yttrium complexes that adopted a <i>cis</i>-α configuration for stereoselective ROP of <i>rac</i>-β-butyrolactones (<i>rac</i>-BBL) and <i>rac</i>-β-valerolactone (<i>rac</i>-BVL). Notably, catalyst <b>Y5</b> promoted robust polymerization with TOF up to 10<sup>4</sup> h<sup>-1</sup> and furnished syndiotactic P3HB, P3HV, and P(3HB)-<i>co</i>-P(3HV) copolymers with <i>P</i><sub>r</sub> values of up to 0.95. Varying the compositions in P(3HB)-<i>co</i>-P(3HV) copolymers offered an intriguing opportunity to fine tune the thermal properties. Our kinetic study supported a polymeryl exchange mechanism. This work demonstrated that the DiMeBiPh-salen system could serve as a new catalytic framework for the stereoselective ROP of β-lactones, which leverages the catalyst design for stereoselective polymerization. Yttrium ; Polymer chemistry ; Polymerization ; Ring (chemistry) ; Materials science ; Chemistry ; Polymer ; Organic chemistry biodegradable polymer synthesis and properties ; Chemistry and Chemical Engineering ; Carbon dioxide utilization in catalysis
Authors: Efrain Vidal | Lev N. Zakharov | Carlos J. Gómez‐García | Michael M. Haley
Source: The Journal of Organic Chemistry (article, 2024-09-20)
Field: Chemistry — Organic Chemistry

Probing the Influence of Alkyne Substitution on the Electronic and Magnetic Properties of Diindeno[1,2-<i>b</i>;1′,2′-<i>i</i>]anthracenes To further the ability to manipulate the properties of open-shell molecules, logical and incremental modifications to molecular structure are key steps that provide fine-tuning of established diradicaloid scaffolds. We report the synthesis of an electronically "pure" diradicaloid based on a 2,6-anthroquinoidal core where the once necessary ethynyl "wings" are removed. Through the simplification of the overall electronic structure, the singlet-triplet energy gap increases by 0.3-0.4 kcal mol<sup>-1</sup> in the reported diradicaloids while avoiding significant disruption to their optoelectronic properties. Alkyne ; Substitution (logic) ; Chemistry ; Materials science ; Organic chemistry ; Computer science ; Catalysis Organic Chemistry Cycloaddition Reactions ; Fullerene Chemistry and Applications ; Photochromic and Fluorescence Chemistry
Authors: Junru Chen | Zongliang Xie | Yi Shan | Tongtong Wang | Bin Liu
Source: Advanced Optical Materials (article, 2024-01-16)
Field: Materials Science — Materials Chemistry

A Universal Strategy for Tuning Afterglow Color In Situ Via Radiative Energy Transfer Abstract Colorful afterglow materials have promising applications in optoelectronic displays. To effectively fine‐tune the afterglow color, an assembly structure that includes UV lamp, persistent room temperature phosphorescence (pRTP) layer, and fluorescent layer (from the bottom to the top) with superimposition of pRTP and fluorescence, is designed. The fluorescence component is emitted from a PMMA film doped with asymmetric 4‐(7‐methoxy‐5,6‐dinitrobenzo[c][1,2,5,]thiadiazol‐4‐yl)‐N,N‐diphenylaniline (TPA‐TD), which has a broad absorption that covers the entire visible region, facilitating effective radiative energy transfer between various pRTP materials and TPA‐TD. Due to its aggregation‐induced‐emission nature, the fluorescence intensity of TPA‐TD enhances with increased doping concentration in PMMA films. Meanwhile, the transmission of TPA‐TD film reduces as the doping concentration increases, which results in a reduction of pRTP intensity through the TPA‐TD film. Therefore, the afterglow color can be fine‐tuned in situ by regulating the ratio of pRTP and fluorescence. Afterglow ; Materials science ; Fluorescence ; Phosphorescence ; Radiative transfer ; Absorption (acoustics) ; Optoelectronics ; Doping ; Layer (electronics) ; Energy transfer ; Luminescence ; Photochemistry ; Optics ; Analytical Chemistry (journal) ; Nanotechnology ; Atomic physics ; Chemistry ; Composite material ; Physics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Photoreceptor and optogenetics research
Authors: Helena Solé‐Àvila | Mikus Puriņš | L. Eichenberger | Jérôme Waser
Source: Angewandte Chemie International Edition (article, 2024-08-15)
Field: Chemistry — Organic Chemistry

Enamine Synthesis via Regiocontrolled 6‐<i>endo</i>‐<i>dig</i> and 5‐<i>exo</i>‐<i>dig</i> Tethered Carboamination of Propargylic Alcohols Enamines are versatile building blocks for the synthesis of biologically active compounds. Nevertheless, only a limited number of strategies have been reported for preparing trisubstituted enamines in a regio- and stereoselective manner. Herein, we report a regiocontrolled 6-endo and 5-exo tethered carboamination of propargylic alcohols for the synthesis of trisubstituted enamines. High regioselectivity was achieved through fine-tuning of the amine protecting group during the Pd-catalyzed carboamination. The introduced trifluoromethylated tether enables further stereoselective functionalizations, such as hydrogenation and fluorination. Chemistry ; Regioselectivity ; Dig ; Enamine ; Stereoselectivity ; Amine gas treating ; Organic chemistry ; Combinatorial chemistry ; Catalysis Catalytic Alkyne Reactions ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Eduardo Arenas‐Sánchez | Carlos Eduardo Niño González | Valeria Resendiz‐Bujaidar | Elena Smolentseva | Brenda Acosta
Source: Advanced Materials Interfaces (article, 2024-05-28)
Field: Chemistry — Organic Chemistry

Reduction of Nitroarenes Using Efficient PdRu@mSiO<sub>2</sub> Nanocatalyst Synthesized by a One‐Pot Approach Abstract In the present work, PdRu@mSiO 2 bimetallic core‐shell nanoreactors (NRs) are synthesized for the first time by a fine‐tuning one‐pot method. The obtained NRs are evaluated in the reduction of nitroarenes using 4‐nitrophenol (4‐NP), 1‐chloro‐4‐nitrobenzene (1‐Cl‐4‐NB), 4‐nitrotoluene (4‐NT) and 2,4‐dinitrophenol (2,4‐DNP) as reagents. The mesoporous PdRu@mSiO 2 NRs with a Pd1:Ru1 molar ratio present a homogenous spherical morphology with a single nucleus per capsule. Various techniques confirm the formation of Pd‐Ru alloy. The bimetallic NRs show higher catalytic activity and stability compared with the reference catalysts (free and supported nanoparticles (NPs)) and with those reported in the literature. The order of catalytic activity for studied nitroarene compounds is 4‐NP&gt;1‐Cl‐4‐NB&gt;2,4‐DNP&gt;4‐NT. The catalytic activity of NRs is affected by inter and intramolecular interactions between the reagent molecules. The one‐pot method of NRs synthesis is low‐cost and effective, with possible application in the catalytic reduction of various hazardous materials. Materials science ; Reduction (mathematics) ; Nuclear chemistry ; Mathematics ; Chemistry Nanomaterials for catalytic reactions ; Ammonia Synthesis and Nitrogen Reduction ; Advanced Photocatalysis Techniques
Authors: Huan Chen | Zhounan Yu | Bing Yang | Yafeng Zhang | Chunxia Che | Xiaoyan Liu | Feng Zhang | Wei Han | Wen He | Aiqin Wang | Tao Zhang
Source: CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) (article, 2024-05-01)
Field: Chemistry — Inorganic Chemistry

Fine tuning the dynamic PdC formation for enhanced acetylene semi-hydrogenation: The role of gas environment and ZnO addition Acetylene ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Inorganic Fluorides and Related Compounds ; Catalytic Processes in Materials Science
Authors: Qiong Zhang | Yuyuan Zhang | Liu Hong | Liqing Zhang | Qingmin Ji | Jie Wan | Cheng Yang
Source: ACS Applied Nano Materials (article, 2024-02-26)
Field: Chemistry — Organic Chemistry

Fullerene Nanorings as Nitric Oxide Radical Scavengers for Ultraviolet-Induced Cellular Injury Nitric oxide radical (NO•) induced by UV irradiation would exacerbate cellular damage and apoptosis. Though fullerenes are known as excellent radical scavengers, severe aggregation and poor bioavailability often decrease their antioxidant capability in real bioapplications. Herein, a simple but effective method is introduced for the synthesis of a novel hollow fullerene nanostructure (fullerene nanoring, FNR). C60 aggregations produced in m-xylene/isopropyl alcohol (IPA) binary solvents by liquid–liquid interface precipitation strategy are chemically etched by the addition of ethylenediamine (EDA), while aminofullerenes subsequently nucleate at the interface of short-lived EDA-IPA droplets. Careful control of the nucleation kinetics via fine-tuning of the xylene/IPA ratio proved critical for the successful formation of ring-shaped FNR. Such hydrophilic and low-cytotoxic nanostructures possess surprisingly outstanding scavenging performance toward NO• (IC50 = 80 μg/mL). Prominent cytoprotection of FNR against UV-induced DNA oxidation and cellular injury is further confirmed by laser confocal microscopy and flow cytometry. Our results may benefit the upgradation of nanocarbon materials for bioapplications. Chemistry ; Fullerene ; Nitric oxide ; Photochemistry ; Nanotechnology ; Chemical engineering ; Materials science ; Organic chemistry Fullerene Chemistry and Applications ; Carbon Nanotubes in Composites ; Graphene and Nanomaterials Applications
Authors: Iuliia V. Strelnikova | Alexander S. Ovsyannikov | А. V. Pyataev | Daut R. Islamov | I.А. Litvinov | Павел В. Дороватовский | Svetlana E. Solovieva | И. С. Антипин
Source: European Journal of Inorganic Chemistry (article, 2024-12-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

First Evidencing of Guest‐Induced Spin Transition for Dinuclear Fe(III) Complex Supported by Calix[4]Arene Schiff Base Ligand Abstract For the first time the partial low spin (LS) ‐ high spin (HS) state transition back, caused by trapped guest molecule release from the macrocyclic cavity of calix[4]arene ligand, decorated with salicylideneamine coordinating binding sites, was evidenced for new dinuclear [Fe III 2 ] diamond core cluster, displaying mixed cis ‐/ trans ‐N 2 O 4 coordination environment for metal centers. Such unique spin state transition behavior, triggered by the changing of calix[4]arene backbone conformation, giving rise to a new paradigm of fine‐tuning spin‐dependent functionality in materials design, was unambiguously established by the 57 Fe Mössbauer spectroscopy in combination with the single crystal X‐ray diffraction, IR, TGA‐DSC analysis. Chemistry ; Crystallography ; Spin transition ; Ligand (biochemistry) ; Spin crossover ; Schiff base ; Transition metal ; Spin states ; Molecule ; Nuclear magnetic resonance spectroscopy ; Spin (aerodynamics) ; Stereochemistry ; Inorganic chemistry ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Kilian Roßmann | Alberto J. Gonzalez-Hernandez | Rahul Bhuyan | Caspar Schattenberg | Han Sun | Karl Börjesson | Joshua Levitz | Johannes Broichhagen
Source: Angewandte Chemie International Edition (article, 2024-06-20)
Field: Materials Science — Materials Chemistry

Deuteration as a General Strategy to Enhance Azobenzene‐Based Photopharmacology Chemical photoswitches have become a widely used approach for the remote control of biological functions with spatiotemporal precision. Several molecular scaffolds have been implemented to improve photoswitch characteristics, ranging from the nature of the photoswitch itself (e.g. azobenzenes, dithienylethenes, hemithioindigo) to fine-tuning of aromatic units and substituents. Herein, we present deuterated azobenzene photoswitches as a general means of enhancing the performance of photopharmacological molecules. Deuteration can improve azobenzene performance in terms of light sensitivity (higher molar extinction coefficient), photoswitch efficiency (higher photoisomerization quantum yield), and photoswitch kinetics (faster macroscopic rate of photoisomerization) with minimal alteration to the underlying structure of the photopharmacological ligand. We report synthesized deuterated azobenzene-based ligands for the optimized optical control of ion channel and G protein-coupled receptor (GPCR) function in live cells, setting the stage for the straightforward, widespread adoption of this approach. Photoswitch ; Azobenzene ; Photoisomerization ; Chemistry ; Quantum yield ; Molecule ; Photochromism ; Photochemistry ; Isomerization ; Organic chemistry ; Physics ; Optics Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Molecular Sensors and Ion Detection