jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Di Zhang | Jingdong Luo
Source: ChemPlusChem (article, 2024-11-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimization Across‐The‐Board: Centro‐Arylated Push‐Pull Tetraene Chromophores and Guest‐Host Polymers for Electro‐Optics The research and development of push-pull tetraene chromophores (PPT-phores) have contributed greatly to the field of organic electro-optic (EO) materials and devices since the inauguration of CLD-1 in 2001. This study is thus a systematic contribution to synthesize and characterize a series of centro-arylated PPT-phores based on strong electron-donating tetrahydroquinolinyl groups and variable strong electron-accepting tricyanofuran derivatives. In particular, we report the crystallographic data to show various packing modes of these PPT-phores with detailed information about bond length alternation and intermolecular interactions, the optical absorption edges of guest-host polymers by the Tauc model, and the anisotropy and dispersion of Pockels tensors for the poled polymers by attenuated total reflection spectroscopy. Such analyses have not been addressed to any significant extent previously and are fundamentally important to the future development of PPT-phore-based EO materials and devices. The poled films of several centro-arylated PPT-phores in polycarbonates exhibited large EO activities, excellent thermal stability, and tunable optical transparency at the telecom O- and C-band. The study demonstrates the effectiveness of π-bridge centro-arylation enabled by molecular shape modification and rigidity enhancement, over the relatively flexible and labile thioether or alkoxy groups, in rational design of hyperpolarizable PPT-phores for high-performance EO polymers. Chromophore ; Polymer ; Materials science ; Intermolecular force ; Structural rigidity ; Chemistry ; Optoelectronics ; Photochemistry ; Organic chemistry ; Molecule Nonlinear Optical Materials Research ; Synthesis and Properties of Aromatic Compounds ; Organic Electronics and Photovoltaics
Authors: L. H. Tabares | Frank J. Chao‐Mujica | Juan G. Darias-Gonzalez | Luis Miguel Ledo Pereda | Manuel Antuch | Ernesto Carrillo Barroso | J. Enrique Chong-Quero | Luis Felipe Desdín García
Source: Journal of Nanomaterials (article, 2024-03-04)
Field: Materials Science — Materials Chemistry

Review of the Design and Operation Criteria of a DC Submerged Arc Discharge Carbon Nanostructure Synthesis Installation The submerged arc discharge (SAD) allows the production of high-quality carbon nanostructures. The SAD method uses simple and inexpensive equipment. However, the carbon nanostructures obtained contain contaminants that are difficult to remove. The study of the published articles shows that reporting similar operating parameters informs quite different results. Reducing the generation of pollutants requires optimization of the design and the operation of installations. Nevertheless, the study of the state-of-the-art indicates that this aspect has been underestimated, which is manifested in the absence of publications on this subject. On the other hand, the increase in the production scale causes new problems that are not manifested in small-volume productions that are carried out in a research laboratory. The present work aims to analyze the SAD installation design and operation criteria to reduce the presence of contaminants. This study indicated that the key elements of the design and the operation are the electrodes alignment, feeding and attachment mechanisms, the electrode micropositioning system, the synthesis reactor design, the sensitive parameters control, the data acquisition system, and the selection of the liquid medium. Herein, these elements are analyzed and the best strategies for their design and operation are exposed. Those aspects relevant to scaling up of production are emphasized. Materials science ; Nanostructure ; Electric arc ; Arc (geometry) ; Carbon fibers ; Nanotechnology ; Mechanical engineering ; Composite material ; Electrode ; Engineering Carbon Nanotubes in Composites ; Diamond and Carbon-based Materials Research ; Graphene and Nanomaterials Applications
Authors: Mayuko Suga | Saki Fukushima | Kosho Makino | Kayo Nakamura | Hidetsugu Tabata | Tetsuta Oshitari | Hideaki Natsugari | Noritaka Kuroda | Kunio Kanemaru | Yuji Oda | Hideyo Takahashi
Source: The Journal of Organic Chemistry (article, 2024-06-05)
Field: Chemistry — Organic Chemistry

Isomerization of <i>E</i>-Cinnamamides into <i>Z</i>-Cinnamamides Using a Recycling Photoreactor The photocatalytic synthesis of thermodynamically less-stable <i>Z</i>-alkenes has received considerable research attention in recent years. In this study, a recycling photoreactor was applied to the photoisomerization of <i>E</i>-alkenes (cinnamamide and Weinreb amide derivatives) to produce <i>Z</i>-alkenes. The closed-loop recycling system comprises an immobilized photosensitizer to achieve rapid photoisomerization and a high-performance liquid chromatography instrument for separation of the <i>Z</i>/<i>E</i> diastereomers. After 4-10 cycles, the desired pure <i>Z</i>-alkenes were obtained efficiently. In the photoreactor system, a photosensitizer (thioxanthone) was covalently immobilized on silica gel via amide bonding, which led to an enhanced photocatalytic activity compared to the parent thioxanthone. This recycling photoreactor shows promise as an alternative system for the production of <i>Z</i>-alkenes. Chemistry ; Isomerization ; Photochemistry ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Catalysis Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Fluorine in Organic Chemistry
Authors: Xing Huang | Yang Li | Shuai Fu | Chao Ma | Lu Yang | Mingchao Wang | Peng Zhang | Ze Li | Feng He | Chuanhui Huang | Zhongquan Liao | Ye Zou | Shengqiang Zhou | M. Helm | Petko St. Petkov | Hai I. Wang | Mischa Bonn | Jian Li | Wei Xu | Renhao Dong⧫ | Xinliang Feng
Source: Angewandte Chemie (article, 2024-03-16)
Field: Chemistry — Inorganic Chemistry

Control of the Hydroquinone/Benzoquinone Redox State in High‐Mobility Semiconducting Conjugated Coordination Polymers Abstract Conjugated coordination polymers (c‐CPs) are unique organic–inorganic hybrid semiconductors with intrinsically high electrical conductivity and excellent charge carrier mobility. However, it remains a challenge in tailoring electronic structures, due to the lack of clear guidelines. Here, we develop a strategy wherein controlling the redox state of hydroquinone/benzoquinone (HQ/BQ) ligands allows for the modulation of the electronic structure of c‐CPs while maintaining the structural topology. The redox‐state control is achieved by reacting the ligand TTHQ (TTHQ=1,2,4,5‐tetrathiolhydroquinone) with silver acetate and silver nitrate, yielding Ag 4 TTHQ and Ag 4 TTBQ (TTBQ=1,2,4,5‐tetrathiolbenzoquinone), respectively. In spite of sharing the same topology consisting of a two‐dimensional Ag−S network and HQ/BQ layer, they exhibit different band gaps (1.5 eV for Ag 4 TTHQ and 0.5 eV for Ag 4 TTBQ) and conductivities (0.4 S/cm for Ag 4 TTHQ and 10 S/cm for Ag 4 TTBQ). DFT calculations reveal that these differences arise from the ligand oxidation state inhibiting energy band formation near the Fermi level in Ag 4 TTHQ. Consequently, Ag 4 TTHQ displays a high Seebeck coefficient of 330 μV/K and a power factor of 10 μW/m ⋅ K 2 , surpassing Ag 4 TTBQ and the other reported silver‐based c‐CPs. Furthermore, terahertz spectroscopy demonstrates high charge mobilities exceeding 130 cm 2 /V ⋅ s in both Ag 4 TTHQ and Ag 4 TTBQ. Hydroquinone ; Benzoquinone ; Redox ; Conjugated system ; Polymer ; Chemistry ; Photochemistry ; Coordination polymer ; Combinatorial chemistry ; Inorganic chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Conducting polymers and applications ; Analytical Chemistry and Sensors
Authors: Zsófia Császár | Mária Guóth | Margit Kovács | Attila Bényei | József Bakos | Gergely Farkas
Source: Molecules (article, 2024-08-07)
Field: Chemistry — Inorganic Chemistry

Asymmetric Hydrogenation of Ketones by Simple Alkane-Diyl-Based Ir(P,N,O) Catalysts: A Comparative Study The development of new chiral ligands with simple and modular structure represents a challenging direction in the design of efficient homogeneous transition metal catalysts. Herein, we report on the asymmetric hydrogenation of prochiral ketones catalyzed by the iridium complexes of simple alkane-diyl-based P,N,O-type chiral ligands with a highly modular structure. The role of (i) the P-N and N-O backbone in the potentially tridentate ligands, (ii) the number, position and relative configuration of their stereogenic elements and (iii) the effect of their NH and OH subunits on the activity and enantioselectivity of the catalytic reactions are studied. The systematic variation in the ligand structure and the comparative catalytic experiments shed light on different mechanistic aspects of the iridium-catalyzed reaction. The catalysts containing the simple alkane-diyl-based ligands with central chirality provided high enantioselectivities (up to 98% <i>ee</i>) under optimized reaction conditions and proved to be active and selective even at very high substrate concentrations (100 mmol substrate/mL solvent). Alkane ; Catalysis ; Chemistry ; Organic chemistry ; Simple (philosophy) ; Ketone ; Stereochemistry ; Combinatorial chemistry ; Philosophy Asymmetric Hydrogenation and Catalysis ; Catalysis for Biomass Conversion ; Nanomaterials for catalytic reactions
Authors: Tingting Cui | Daofeng Zhou | Yu Zhang | Decong Kong | Zhijuan Wang | Zhuoyue Han | Meiqi Song | Xierzhati Aimaier | Yanxin Dan | Botao Zhang | Hua Li
Source: Materials (article, 2024-06-01)
Field: Materials Science — Materials Chemistry

A pH-Responsive Polycaprolactone–Copper Peroxide Composite Coating Fabricated via Suspension Flame Spraying for Antimicrobial Applications In this study, a pH-responsive polycaprolactone (PCL)-copper peroxide (CuO<sub>2</sub>) composite antibacterial coating was developed by suspension flame spraying. The successful synthesis of CuO<sub>2</sub> nanoparticles and fabrication of the PCL-CuO<sub>2</sub> composite coatings were confirmed by microstructural and chemical analysis. The composite coatings were structurally homogeneous, with the chemical properties of PCL well maintained. The acidic environment was found to effectively accelerate the dissociation of CuO<sub>2</sub>, allowing the simultaneous release of Cu<sup>2+</sup> and H<sub>2</sub>O<sub>2</sub>. Antimicrobial tests clearly revealed the enhanced antibacterial properties of the PCL-CuO<sub>2</sub> composite coating against both <i>Escherichia coli</i> and <i>Staphylococcus aureus</i> under acidic conditions, with a bactericidal effect of over 99.99%. This study presents a promising approach for constructing pH-responsive antimicrobial coatings for biomedical applications. Polycaprolactone ; Composite number ; Coating ; Materials science ; Antimicrobial ; Peroxide ; Copper ; Chemical engineering ; Fabrication ; Suspension (topology) ; Nanoparticle ; Composite material ; Chemistry ; Nanotechnology ; Polymer ; Organic chemistry ; Metallurgy Nanoparticles: synthesis and applications ; Polymer Nanocomposite Synthesis and Irradiation ; Electrospun Nanofibers in Biomedical Applications
Authors: Hugo Marchi Luciano | Agustí Lledó
Source: Chemical Communications (review, 2024-12-24)
Field: Chemistry — Spectroscopy

Chiral synthetic hosts for efficient enantioselective molecular recognition. Design principles and synthetic aspects Discrimination of enantiomeric substrate molecules is one of the fundamental properties of biological hosts. Replicating enantioselective molecular recognition with synthetic receptors is a topic of interest with implications in diverse applications such as bioinspired enantioselective catalysis, enantiomer separation, or sensing. In this review, five different systems reported in the literature are discussed, and their performance and versatility are analyzed. A recently reported host featuring a flexible scaffold challenges the long-established view that a high degree of preorganization in combination with strongly directional non-covalent interactions is required for efficient enantiodiscrimination. The review is complemented with an analysis of the synthetic effort required for each of the hosts presented. Enantioselective synthesis ; Combinatorial chemistry ; Synthetic biology ; Molecular recognition ; Chemistry ; Nanotechnology ; Computer science ; Stereochemistry ; Computational biology ; Materials science ; Organic chemistry ; Biology ; Molecule ; Catalysis Molecular Sensors and Ion Detection ; Analytical Chemistry and Chromatography ; Chemical Synthesis and Analysis
Authors: Margerie Loze | Stéphane Brandès | Paul Fleurat‐Lessard | Nicolas Desbois | Virginie Blondeau-Pâtissier | Claude P. Gros | Laurie André
Source: Chemistry - A European Journal (article, 2024-07-04)
Field: Materials Science — Materials Chemistry

CoCorrole‐Functionalized PCN‐222 for Carbon Monoxide Selective Adsorption The high risk of CO poisoning justifies the need for indoor air quality control and warning systems based on the detection of low concentrations (ppm-ppb) of CO. Cobalt corrole complexes selectively bind CO vs. O<sub>2</sub>, CO<sub>2</sub>, N<sub>2</sub>, opening new fields of applications. By combining the CO chemisorption properties of cobalt corroles with the known sorption capacity of MOFs, we hope to obtain high performance sensing materials for CO detection. In addition, the exposed metal sites of MOFs lead to CO<sub>2</sub> physisorption, allowing the co-detection of CO and CO<sub>2</sub>. In this work, PCN-222, a stable Zr-based MOF made from Ni(TCPP) with natural vacancies, has been used as a porous matrix for the grafting of electron-poor metallocorroles. The materials were characterized by powder XRD, SEM and optical microscopy, BET analyses and gas adsorption measurements at 298 K. No degradation of the crystalline structure of PCN-222 was observed. At 1 atm, the adsorbed CO<sub>(g)</sub> volumes measured for the best materials were 12.15 cm<sup>3</sup> g<sup>-1</sup> and 14.01 cm<sup>3</sup> g<sup>-1</sup> for CoCorr2@PCN-222 and CoCorr3@PCN-222 respectively, and both materials exhibited high CO chemisorption and selectivity against O<sub>2</sub>, N<sub>2</sub>, and CO<sub>2</sub> at low pressure due to the highest energy of the chemisorption process vs physisorption. Carbon monoxide ; Adsorption ; Chemistry ; Inorganic chemistry ; Organic chemistry Mesoporous Materials and Catalysis ; Porphyrin and Phthalocyanine Chemistry ; Covalent Organic Framework Applications
Authors: Chi–Hien Dang | Le–Kim–Thuy Nguyen | Minh-Trong Tran | Van‐Dung Le | Nguyen Minh Ty | T. Ngoc Han Pham | Hieu Vu-Quang | Tran Thi Kim | Trần Thị Hương Giang | Nguyen Thi Thanh Tu | Thanh–Danh Nguyen
Source: Beilstein Journal of Nanotechnology (article, 2024-10-04)
Field: Chemistry — Organic Chemistry

Enhanced catalytic reduction through in situ synthesized gold nanoparticles embedded in glucosamine/alginate nanocomposites This study introduces a highly efficient and straightforward method for synthesizing gold nanoparticles (AuNPs) within a glucosamine/alginate (GluN/Alg) nanocomposite via an ionotropic gelation mechanism in aqueous environment. The resulting nanocomposite, AuNPs@GluN/Alg, underwent thorough characterization using UV-vis, EDX, FTIR, SEM, TEM, SAED, and XRD analyses. The spherical AuNPs exhibited uniform size with an average diameter of 10.0 nm. The nanocomposites facilitated the recyclable reduction of organic dyes, including 2-nitrophenol, 4-nitrophenol, and methyl orange, employing NaBH<sub>4</sub> as the reducing agent. Kinetic studies further underscored the potential of this nanocomposite as a versatile catalyst with promising applications across various industrial sectors. Nanocomposite ; Materials science ; Catalysis ; 4-Nitrophenol ; Methyl orange ; Fourier transform infrared spectroscopy ; Colloidal gold ; Nanoparticle ; Chemical engineering ; Aqueous solution ; Selected area diffraction ; Selective catalytic reduction ; Reducing agent ; Ionotropic effect ; Nanotechnology ; Chemistry ; Photocatalysis ; Organic chemistry ; Transmission electron microscopy Nanomaterials for catalytic reactions ; Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques
Authors: Zsófia Császár | Zsanett E. Pőrgye | Evelin Farsang | Margit Kovács | Attila Bényei | József Bakos | Gergely Farkas
Source: Applied Organometallic Chemistry (article, 2024-01-31)
Field: Chemistry — Inorganic Chemistry

Ruthenium complexes of new chiral phosphine‐amine‐ether ligands (Ru‐PNO) for asymmetric hydrogenation – the role of backbone chirality in pincer ligand design New chiral phosphine‐amine‐ether (PNO) ligands of the general formula Ph 2 PCH(R 1 )(CH 2 ) n CH(R 1 )N(R 2 )CH(R 3 )CH 2 OMe, where R 1 , R 2 , and R 3 = H or Me, n = 0 or 1, and their ruthenium complexes of the type [RuCl 2 (PPh 3 )(PNO)] have been synthesized. The coordination compounds were characterized by 1D and 2D NMR spectroscopy, modeled by DFT calculations, and in one case analyzed by X‐ray crystallography. The combined spectroscopic and theoretical investigations revealed that the relative configuration of the stereogenic elements in the P–N and N–O backbone represents a crucial factor in determining the conformation of the pincer‐type chelates and may also affect the configuration of the coordinated stereogenic nitrogen in the NH subunit, an essential element of stereochemical communication in outer sphere bifunctional catalysis. The new complexes were applied in the asymmetric hydrogenation of fused ring bicyclic ketones (i.e., 1‐tetralone and 4‐chromanone derivatives), a challenging substrate class, where enantioselectivities up to 97% could be obtained. Based on the spectroscopic and theoretical studies and catalytic experiments, structural features affecting the stereochemistry of the coordination could be identified and a qualitative enantioinduction model has been proposed. Chemistry ; Pincer movement ; Ruthenium ; Phosphine ; Chirality (physics) ; Asymmetric hydrogenation ; Ligand (biochemistry) ; Amine gas treating ; Ether ; Pincer ligand ; Stereochemistry ; Enantioselective synthesis ; Combinatorial chemistry ; Catalysis ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Carbon dioxide utilization in catalysis ; Organometallic Complex Synthesis and Catalysis
Authors: Wenjian Nie | Boshan Zhang | Di Xie
Source: Polymer Composites (article, 2024-11-27)
Field: Materials Science — Polymers and Plastics

Understanding the influence of configurations and intermolecular interaction on thermomechanical and dynamics properties of polymer–clay nanocomposites via molecular dynamics simulations Abstract Polymer‐clay nanocomposites (PCNs) have emerged as highly versatile structural materials that possess exceptional thermomechanical and dynamic properties, all the while retaining their inherent attributes of being lightweight and optically clear. The fabrication of nanocomposites involves the incorporation of carefully calibrated quantities of clay nanofillers into polymer matrixes. Current research expands upon existing coarse‐grained (CG) models of nanoclay and poly (methyl methacrylate) (PMMA) and utilize molecular dynamics simulations to methodically explore the thermomechanical characteristics of PCNs. Specifically, the effects of exfoliated and stacked configurations of nanoclays, as well as variations in intermolecular interactions between the nanoclay and polymer constituents were tested. Tensile and shear simulations, as well as interfacial behaviors, are conducted. The intermolecular interaction could have significant influences on Shear Modulus and Young's Modulus, and those influences have their characteristics due to different configurations and different force directions, such as in most cases, exfoliated structures exhibit higher mechanical modulus compared with stacked configurations at varying interaction strengths. Additionally, in the in‐plane direction, they demonstrate stronger resistance effects compared with the out‐of‐plane direction. The interaction between PMMA and nanoclay slows down the global dynamics of PMMA, with a stronger effect observed for higher interaction strength. The impact of nanoclay on the segmental dynamics of PMMA decreases as we move away from the nanoclay layers toward the pure PMMA matrix. These findings provide molecular insights into the arrangement of components in PCNs during deformation and highlight the significance of nanoclay and the interface in determining their mechanical and dynamic properties. Highlights Variation patterns of mechanical modulus with interactions and configurations. The property difference in mechanical modulus due to configurations. Positive correlation between polymer T g and intermolecular interaction. Global and local confinement effects on molecular stiffness during tension. Dynamical heterogeneity behavior on different interactions and temperatures. Materials science ; Molecular dynamics ; Nanocomposite ; Dynamics (music) ; Composite material ; Intermolecular force ; Polymer ; Intermolecular interaction ; Polymer nanocomposite ; Chemical physics ; Computational chemistry ; Molecule ; Organic chemistry ; Chemistry Polymer Nanocomposites and Properties ; Polymer crystallization and properties ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Jue Wang | Junfeng Liang
Source: Biomimetics (article, 2024-02-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Functionalized Gold Nanoparticles for Facile Pattern-Controlled Surface Coatings Gold nanoparticles (AuNPs) have been widely investigated as surface modifiers; nevertheless, most methods still require the pretreatment of surfaces and several steps to control coating efficiency and patterns for improved functionality. We developed functionalized AuNPs through borate-protected dopamine (B-AuNPs). The simple activation of B-AuNPs with a strong acid to remove the protected borate groups produces adhesive dopamine AuNPs (D-AuNPs). D-AuNP-coated surfaces with varied but controlled features and properties such as coating density and surface pattern were achieved using D-AuNPs with a precisely controlled dopamine density and coating conditions. Such adhesive and easily manipulated AuNPs provide a facile and time-saving technology to achieve sophisticated surface coatings using AuNPs. Colloidal gold ; Coating ; Materials science ; Adhesive ; Nanotechnology ; Nanoparticle ; Boron ; Chemical engineering ; Surface modification ; Chemistry ; Layer (electronics) ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Polymer Surface Interaction Studies ; Electrochemical Analysis and Applications