jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: André Korzun | Stefano Crespi | Christopher Golz | Alessandro Bismuto
Source: ChemRxiv (preprint, 2023-02-27)
Field: Materials Science — Materials Chemistry

Replacing the BO in BODIPY: Unlocking the Path to SBIDIPY and BIDIPY Chromophores Boron-based dipyrrin chromophores (BODIPY) have found widespread application over the last twenty years in fields as diverse as medicine and materials. Thus, several efforts have been placed to exchange boron with other elements, with the aim of developing materials with complementary luminescence properties. However, despite the attempts, the incorporation of other main-group elements in dipyrrin scaffolds remains still rare. We have successfully synthesized and characterized novel chromophores based on heavy pnictogens antimony and bismuth, SBIDIPY and BIDIPY. Solution stabilities have been investigated by VT-UV/Vis spectroscopy and the fluorescence emission studied and supported by computational analysis. We were also able to isolate for the first direct analog of BODIPY containing fluoride handles, which featured a strong intensity of fluorescence emission. Chromophore ; BODIPY ; Fluorescence ; Luminescence ; Boron ; Bismuth ; Photochemistry ; Antimony ; Chemistry ; Materials science ; Nanotechnology ; Inorganic chemistry ; Organic chemistry ; Optoelectronics ; Optics ; Physics Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques ; Boron and Carbon Nanomaterials Research
Authors: Yuki Saito | Shu̅ Kobayashi
Source: Angewandte Chemie (article, 2023-11-22)
Field: Chemistry — Organic Chemistry

Continuous‐Flow Enantioselective Hydroacylations under Heterogeneous Chiral Rhodium Catalysts Abstract Transition metal‐catalyzed enantioselective C−H bond functionalizations have become efficient methods for the synthesis of complex optically active molecules. Heterogeneous catalysts for this chemistry remain largely unexplored despite the advantages they offer in terms of ease of separation and reuse of catalysts. Herein, we report the development of heterogeneous chiral Rh catalysts for continuous‐flow enantioselective hydroacylations. Heterogeneous catalysts could be prepared simply by mixing supports and Rh complexes. The prepared catalysts exhibited excellent activity and enantioselectivity affording optically active ketones in quantitative yields with 99 % ee's. Under the optimized reaction conditions, a turnover number &gt;300 was achieved without the leaching of Rh species. The catalysts exhibited a wide substrate scope and in sequential‐flow reactions with other heterogeneous catalysts, the syntheses of biologically active molecules and functional materials were demonstrated. Enantioselective synthesis ; Catalysis ; Chemistry ; Rhodium ; Combinatorial chemistry ; Heterogeneous catalysis ; Kinetic resolution ; Substrate (aquarium) ; Molecule ; Transition metal ; Flow chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Synthesis and Catalytic Reactions
Authors: Hanlin Wu | Sheng Li | Wenhao Liu | Bing Lv
Source: arXiv (Cornell University) (preprint, 2023-02-23)
Field: Materials Science — Materials Chemistry

Multiple intercalation stages and universal Tc enhancement through polar organic species in electron-doped 1T-SnSe2 In this work, we report multiple intercalation stages and universal Tc enhancement of superconductivity in 1T-SnSe2 through Li and organic molecules cointercalation. We observe significantly increased lattice parameters up to 40 Å and dramatically enlarged interlayer distance up to ~11Å in Li and N,N-dimethylformamide (DMF) cointercalated SnSe2. Well-separated cointercalation stages with different stacking patterns have been discovered by carefully controlled reaction time and concentration of solutions. These cointercalation stages are superconductors showing different superconducting signals. In addition, Li and various organic species such as Acetone, Dimethyl sulfoxide (DMSO) and Tetrahydrofuran (THF) have been cointercalated into SnSe2 crystals, all of which show enhanced superconducting Tc compared to solely Li intercalated SnSe2. Our findings may provide more insight to effectively tune electronic structure of the lamellar structure through organic molecules co-regulation, and open a new strategy to engineer the physical properties of these layered materials by controlling their different intercalation stages. Intercalation (chemistry) ; Stacking ; Tetrahydrofuran ; Superconductivity ; Lamellar structure ; Dimethylformamide ; Molecule ; Materials science ; Dimethyl sulfoxide ; Organic molecules ; Doping ; Acetone ; Inorganic chemistry ; Crystallography ; Chemistry ; Condensed matter physics ; Organic chemistry ; Optoelectronics ; Solvent ; Physics 2D Materials and Applications ; Iron-based superconductors research ; MXene and MAX Phase Materials
Authors: Yu Xiao | Liqing Xu | Xiaoying Wang | Zhibin Gao | Xiangdong Ding | Yang Wang
Source: Research Square (preprint, 2023-11-28)
Field: Materials Science — Materials Chemistry

Dual Interstitials Doping to Advance PbSe Thermoelectric at Wide Temperatures Abstract Interstitial doping has been widely verified in optimizing thermoelectric performance due to its carrier and phonon decoupling effect. To maximize the role of interstitial, this work develops a novel strategy of Pb and Cu dual interstitials doping in n -type Pb 1.02 Se-0.2%Cu, and a considerably improved average ZT value of 1.01 at 300–773 K can be achieved, which obviously outperforms previous single interstitial doped PbSe systems. Its superior thermoelectric performance mainly originates from optimally tuned carrier and phonon transport properties caused by synergy of Pb and Cu dual interstitials. Firstly, Pb and Cu dual interstitials in n -type Pb 1.02 Se-0.2%Cu can fully optimize temperature-dependent carrier density in the whole temperature range, from 1.27×10 19 cm − 3 at 300 K to 3.90×10 19 cm − 3 at 773 K, thus contributing to maximal power factor of 32.83 µW cm − 1 K − 2 and average power factor of 24.18 µW cm − 1 K − 2 . Furthermore, Pb and Cu dual interstitials doping can cause hierarchical defects, including interstitials, vacancies, dislocations and precipitates, thus to largely lower the lattice thermal conductivity. As a result of the optimized electrical and thermal transport properties, the thermoelectric performance in n -type Pb 1.02 Se-0.2%Cu is largely enhanced at wide temperatures. Thermoelectric effect ; Dual (grammatical number) ; Doping ; Materials science ; Engineering physics ; Thermoelectric materials ; Dual role ; Optoelectronics ; Physics ; Chemistry ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Advanced Thermodynamics and Statistical Mechanics
Authors: Tretyak, Ilona
Source: Digital Access to Scholarship at Harvard (DASH) (Harvard University) (article, 2023-01-01)
Field: Materials Science — Biomaterials

Intratumoral, multiplexed and polymer-assisted dosing of drugs as a new method for assessment of efficacy of new oncology drug candidates or drug combinations. Motivated by the global toll of cancer-related health issues and death, this work identifies some of the key issues facing the pharmaceutical development industry and presents a technological solution to these challenges. This new technology provides the unique capability to interrogate responses to multiple anti-cancer drugs in a fully intact tumor microenvironment without exposing subjects to potential systemic drug toxicities. The experiments presented here describe a novel protocol for formulation of biocompatible polymer micro-implants loaded with drug, and a protocol for successful multiplexed injection of multiple micro-implants inside a living tumor. Standard observational and analytical methods are used to assess key micro-implant performance parameters, within the limits of the time and budget allocated for this work. General method feasibility and procedure tolerability are assessed through a series of mouse experiments. The detection of drug-specific tissue responses to drug delivering micro-implants is validated through in vivo experiment with murine STING ligand DMXAA. The IHC assessment of tissue from in vivo experiment shows generally regionalized distribution of drug around the micro-implants, with sustained drug release for up to 5 days after injection. Consistent with other research, the STING ligand also induces perturbations of the local immune microenvironment following the prolonged intratumoral exposure of DMXAA. The successful experimentation in this thesis provides a solid foundation for future expansion of the platform to enable assessment of dozens anti-cancer drugs and drug combinations within each patient and thus speed up the search for effective therapies. Drug ; Tolerability ; Dosing ; In vivo ; Drug development ; Protocol (science) ; Observational study ; Pharmaceutical sciences ; Pharmacokinetics Nanoparticle-Based Drug Delivery ; Biochemical and Molecular Research ; PARP inhibition in cancer therapy
Authors: Heng Dong | Xiaohan Shao | Sean T. McBeath | William A. Tarpeh | Michael Hoffmann
Source: ChemRxiv (preprint, 2023-04-07)
Field: Materials Science — Materials Chemistry

Understanding the catalytic active sites of crystalline CoSb2O6 for electrochemical chlorine evolution The chlorine evolution reaction (CER) is a key reaction in electrochemical oxidation (EO) water treatment. Conventional anodes based on platinum group metals (PGMs) can be prohibitively expensive, which hinders the further application of EO systems. Crystalline cobalt antimonate (CoSb2O6) was recently identified as a promising alternative to conventional anodes due to its high catalytic activity and stability in acidic media. However, its catalytic sites and reaction mechanism have not yet been elucidated. This study sheds light on the catalytic active sites in crystalline CoSb2O6 anodes by using scanning electrochemical microscopy (SECM) to compare the CER catalytic activities of a series of anode samples with different Sb/Co ratios. The results showed that Sb sites served as more active catalytic sites than the Co sites. The varied Sb/Co ratios were also linked with slightly different electronic states of each element, leading to different CER selectivity in chloride solutions. The high activity of Sb sites towards CER highlighted the significance of the electronic polarization that changed the oxidation states of Co and Sb. Catalysis ; Electrochemistry ; Chlorine ; Scanning electrochemical microscopy ; Antimonate ; Chloride ; Inorganic chemistry ; Anode ; Platinum ; Selectivity ; Chemistry ; Polarization (electrochemistry) ; Redox ; Materials science ; Chemical engineering ; Electrode ; Antimony ; Physical chemistry ; Organic chemistry Electronic and Structural Properties of Oxides ; Electrochemical Analysis and Applications ; Nuclear materials and radiation effects
Authors: Fengfei Zhang | Eva S. Y. Aw | Alexander G. Eaton | Rebecca Shutt | Juhwan Lim | Jung Ho Kim | Thomas J. Macdonald | Cesar De Leon Reyes | Arjun Ashoka | Raj Pandya | Oliver Payton | Loren Picco | Caroline E. Knapp | Akshay Rao | Christopher Howard | Adam J. Clancy
Source: ChemRxiv (preprint, 2023-03-29)
Field: Materials Science — Materials Chemistry

Production of Magnetic Arsenic-Phosphorus Alloy Nanoribbons with Small Band Gaps and High Hole Conductivities Quasi-1D nanoribbons provide a unique route to diversifying the properties of their parent 2D nanomaterial, introducing lateral quantum confinement and an abundance of edge sites. Here, a new family of nanomaterials is opened with the creation of arsenic-phosphorus alloy nanoribbons (AsPNRs). By ionically scissoring the layered crystal black arsenic-phosphorus using lithium electride followed by dissolution in amidic solvents, solutions of AsPNRs are formed. The ribbons are typically few-layered, several microns long with widths tens of nanometers across, and both highly flexible and crystalline. The AsPNRs are highly electrically conducting above 130 K due to their small band gap (ca. 0.035 eV), paramagnetic, and have high hole mobilities, as measured with the first generation of AsP devices, directly highlighting their properties and utility in electronic devices Nanomaterials ; Alloy ; Lithium (medication) ; Arsenic ; Materials science ; Band gap ; Black phosphorus ; Phosphorus ; Nanometre ; Crystal (programming language) ; Enhanced Data Rates for GSM Evolution ; Dissolution ; Nanotechnology ; Optoelectronics ; Chemistry ; Metallurgy ; Composite material ; Physical chemistry ; Telecommunications 2D Materials and Applications ; Graphene research and applications ; Quantum Dots Synthesis And Properties
Authors: Zhiyuan Chen | Meng‐Wei Yang | Jian‐Lin Xu | Yun‐He Xu
Source: Chinese Journal of Organic Chemistry (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Regioselective Synthesis of <i>β</i>-Silyl-Substituted Vinylphosphine Oxides via Copper-Catalyzed Protosilylation of Dialkynylphosphine Oxides A copper-catalyzed mono-lateral protosilylation of dialkynylphosphine oxides for the synthesis of -silyl substituted vinylphosphine oxides is described. Various (hetero)aryl and alkyl-substituted diynes afforded the corresponding products in moderate and high yields with high chemoselectivity. An alternative alkynyl functional group of products could also be further derived. Chemistry ; Regioselectivity ; Silylation ; Copper ; Catalysis ; Organic chemistry ; Medicinal chemistry ; Combinatorial chemistry Synthetic Organic Chemistry Methods ; Organophosphorus compounds synthesis ; Asymmetric Synthesis and Catalysis
Authors: Anand Kumar - | Roshan Zehra - | Saurabh Kumar -
Source: International Journal For Multidisciplinary Research (article, 2023-11-07)
Field: Chemistry — Analytical Chemistry

Analytical Method Development and Validation of Lycopene Present in Multivitamin Tablets Lycopene is an organic compound belonging to tetraterpene and a carotene category. Lycopene is a brick red carotenoid hydrocarbon found in tomatoes and other red fruits and vegetables. Lycopene is extracted from red fruit &amp; vegetables and found in two physical form Oily liquid &amp; granular solid powder form. Lycopene is also used as supplement with multivitamin formulated as tablets. An RP-HPLC method was developed and validated for the Lycopene (Powder form or water suspendable form) in Multivitamin Tablets. The chromatographic system was equipped with C18 a stainless steel column 30 cm x 4.0 mm, packed with octadecylsilane chemically bonded to porous silica or ceramic micro particles (5µm) and wavelength set at 475 nm, in conjunction with a mobile phase of Methanol, Water and Tetrahydrofuran in the ratio of 66:4:30 % v/v at a flow rate of 1.5 ml/min. The retention time of Lycopene was found to be 6 min ±1 min. The separation was performed at ambient temperature. Linearity was observed in the concentration range of 80-120% with correlation coefficient 0.9999 and slope 75145.63 Percentage recovery obtained 99.06-101.83 %. The percentage Assay was found to be 100.25 to 102.61 %.The proposed method is precise, accurate, selective and rapid for the determination of lycopene (Powder form) in Multivitamin tablet. The proposed method is optimized and validated as per guidelines of WHO TRS 937 &amp; the International Conference on Harmonization (ICH) guidelines. Lycopene ; Chromatography ; Multivitamin ; Chemistry ; High-performance liquid chromatography ; Materials science ; Carotenoid ; Vitamin ; Food science Analytical Methods in Pharmaceuticals
Authors: Ryan Scott Wilkins | Bjarte Aarmo Lund | Geir Villy Isaksen | Johan Åqvist | Bjørn Olav Brandsdal
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-04-21)
Field: Materials Science — Materials Chemistry

Biophysical characterization and analysis of a mesophilic chorismate mutase from <i>B. pumilus</i> Abstract Chorismate mutases have extensively been used as computational benchmarking systems for enzyme catalysis, yet the roles entropy and enthalpy play in catalysis are still not fully understood. Thus, it is important to better understand these enzymes for potential research or industrial applications. Here, we report the first crystal structure and kinetic characterization of a chorismate mutase from Bacillus pumilus . This enzyme exhibits a high degree of similarity to a known mesophilic chorismate mutase from Bacillus subtilis . Using this crystal structure, we further employ EVB/MD simulations to construct Arrhenius plots, allowing us to extract thermodynamic activation parameters. Overall, this study provides new insights into the structural and functional features of the B. pumilus chorismate mutase and highlights its potential as a valuable enzyme for biocatalytic and biotechnological applications. Chorismate mutase ; Bacillus pumilus ; Bacillus subtilis ; Chemistry ; Enzyme ; Biochemistry ; Biology Enzyme Structure and Function ; Protein Structure and Dynamics ; Amino Acid Enzymes and Metabolism
Authors: Yanwei Gu | Herdya S. Torchon | Yikun Zhu | Zheng Wei | Dieter Schollmeyer | Manfred Wagner | Yong Ni | Zehua Wu | Hao Wu | Yazhou Zhou | Zijie Qiu | Marina A. Petrukhina | Kläus Müllen
Source: Angewandte Chemie (article, 2023-06-27)
Field: Chemistry — Organic Chemistry

Twisted Diindeno‐Fused Dibenzo[<i>a</i>,<i>h</i>]anthracene Derivatives and their Dianions Abstract We report a facile synthesis of diindeno‐fused dibenzo[a,h]anthracene derivatives ( DIDBA‐2Cl , DIDBA‐2Ph , and DIDBA‐2H) with different degrees of non‐planarity using three substituents (chloro, phenyl, and hydrogen) of various sizes. The planarization of their cores, as evidenced by the decreased end‐to‐end torsional angles, was confirmed by X‐ray crystallography. Their enhanced energy gaps with twisting were investigated by a combination of spectroscopic and electrochemical methods with density functional theory, which showed a transition from singlet open‐shell to closed‐shell configuration. Moreover, their doubly reduced states, DIDBA‐2Ph 2− and DIDBA‐2H 2− , were achieved by chemical reduction. The structures of dianions were identified by X‐ray crystallographic analysis, which elucidated that the electron charging further distorted the backbones. The electronic structure of the dianions was demonstrated by experimental and theoretical approaches, suggesting decreased energy gaps with larger non‐planarity, different from the neutral species. Planarity testing ; Anthracene ; Chemistry ; Density functional theory ; Singlet state ; Chemical-mechanical planarization ; Electrochemistry ; Crystallography ; Computational chemistry ; Photochemistry ; Physical chemistry ; Excited state ; Atomic physics ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials
Authors: K. Bhavya Sri | B. Anila | Mogili Sumakanth
Source: International Journal of Pharmaceutical Sciences Review and Research (review, 2023-04-01)
Field: Chemistry — Analytical Chemistry

Inductive Coupled Plasma - Optical Emission Spectroscopy Applied to Pharmaceutical Applications - A Review One of the most often used methods for estimating substances at the molecular and atom levels is spectroscopy, which works by figuring out their energies by seeing the light they absorb or emit whenever they change states.A precise probe of interactions that disturb those energy states can be obtained by monitoring the frequency of light that is absorbed or emitted, which is governed either by energy difference between those two states.We discussed the fundamentals, equipment, and uses of plasma optical emission inductively coupled spectroscopy in this paper.In this case, the sample is commonly incorporated into the device as a fluid medium.Nebulization, a technique used inside the device, turns the liquid into an aerosol.Which increased sensitivity and accuracy, the ICP-OES can analyse even trace quantities of various elements up to PPB level. Spectroscopy ; Plasma ; Materials science ; Emission spectrum ; Pharmaceutical sciences ; Optoelectronics ; Physics ; Nuclear physics ; Astronomy ; Medicine ; Spectral line Analytical Methods in Pharmaceuticals ; Analytical chemistry methods development ; Electrochemical sensors and biosensors
Authors: Jesse Dallenes | Jonas Wuyts | Niels Van Velthoven | Andraž Krajnc | Gregor Mali | Oleg Usoltsev | Aram L. Bugaev | Dirk De Vos
Source: Research Square (preprint, 2023-03-14)
Field: Chemistry — Organic Chemistry

Zeolite-enhanced transfer hydrocyanation between nitriles and olefins: Expanding the conceptual utility of shape-selectivity in microporous catalysts. Abstract The catalytic shuttling of functional moieties has emerged as a promising strategy to substitute and diversify traditional hydrofunctionalization technologies. However, these reactions are reversible due to their isodesmic nature, which limits their applicability to a select array of donor and acceptor molecules, and poses significant challenges with regard to atom economy and practicality. Herein we show a new approach that harnesses the shape-selective and catalytic properties of zeolites to drive the shuttling equilibrium to near-completion. This strategy is demonstrated for transfer hydrocyanation and transfer hydroformylation reactions, showing yield increases up to 80% by the addition of a carefully selected zeolite. Clear improvements such as diversification of HCN-donors to e.g. propionitrile and the use of a simple reaction setup with mild conditions are achieved. The use of unstrained and unactivated olefins as HCHO-acceptors is demonstrated for the first time, significantly broadening the scope and utility of the transfer hydroformylation reaction. Mechanistic and spectroscopic studies highlight the unique synergy between the zeolites and the homogeneous transfer catalysts. Catalysis ; Hydrocyanation ; Chemistry ; Selectivity ; Hydroformylation ; Zeolite ; Combinatorial chemistry ; Photochemistry ; Organic chemistry ; Rhodium Catalytic Cross-Coupling Reactions ; Asymmetric Hydrogenation and Catalysis ; Organoboron and organosilicon chemistry
Authors: Jingyuan Wang | Yifan Ji | Yunzheng Tian | Tianqi Fang
Source: MedScien (review, 2023-06-01)
Field: Chemistry — Inorganic Chemistry

Basics of Retrosynthetic Analysis: A Review for Beginners Retrosynthesis in organic chemistry seeks a possible way to synthesize a complex organic molecule by considering the reverse synthesis route. Chemists can explore multiple possibilities and find the most efficient synthesis route by starting from the target molecule and returning to simple reactants. This work is an essential guide for doing retrosynthesis analysis by providing examples and explanations of the fundamental notions and procedures involved. We will discuss topics like bond disconnections, FGIs, and synthons. This work illustrates the retrosynthesis analysis of complicated organic molecules using the discussed principles and methods. Retrosynthetic analysis ; Synthon ; Computer science ; Work (physics) ; Simple (philosophy) ; Organic molecules ; Management science ; Engineering ; Chemistry ; Molecule ; Organic chemistry ; Mechanical engineering ; Epistemology ; Total synthesis Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Reactions ; Asymmetric Synthesis and Catalysis