jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kazuhiro Okamoto | Naoki Shida | Haruka Morizumi | Yoshikazu Kitano | Kazuhiro Chiba
Source: Angewandte Chemie (article, 2022-05-25)
Field: Chemistry — Organic Chemistry

Oxidation Potential Gap (Δ<i>E</i><sub>ox</sub>): The Hidden Parameter in Redox Chemistry Abstract Oxidative biaryl coupling of aryls with different electronic features generally fails. However, this has not been systematically studied via theoretical analysis, and thus, the crucial factor governing coupling efficiency remains unclear. Herein, we propose that the “oxidation potential gap (Δ E ox )” is a key parameter in predicting the efficiency of an intramolecular oxidative coupling reaction, with Δ E ox defined as a difference in the oxidation potentials of the relevant aromatic rings. Our experimental and computational analyses revealed that the efficiency of an aromatic intramolecular coupling reaction correlates with the activation energy (Δ E ≠ ) of C−C bond formation of the radical cation intermediates. Furthermore, Δ E ≠ correlates with Δ E ox . Therefore, we demonstrate the tuning of Δ E ox by attaching cleavable extra electron‐donating/‐withdrawing groups, enabling the rational synthesis of a phenanthridone skeleton using aromatic rings with an electronic gap. Intramolecular force ; Chemistry ; Oxidative coupling of methane ; Aromaticity ; Redox ; Computational chemistry ; Band gap ; Electronic structure ; Coupling (piping) ; Coupling reaction ; Oxidative phosphorylation ; Electronic effect ; Combinatorial chemistry ; Photochemistry ; Stereochemistry ; Molecule ; Organic chemistry ; Materials science ; Catalysis Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions
Authors: Petr Kilián | Daniel Picthall | Brian A. Surgenor
Source: Synthesis (article, 2022-12-07)
Field: Chemistry — Organic Chemistry

Convenient and Scalable Synthesis of Aryldichlorophosphines and Primary Arylphosphines via Perthiophosphonic Anhydrides Abstract A scalable synthetic route to both primary arylphosphines ArPH2 and aryldichlorophosphines ArPCl2 is reported. The C–P bond formation was performed in a highly regiospecific manner through electrophilic substitution of selected aromatic hydrocarbons (ArH) with phosphorus pentasulfide. The resultant perthiophosphonic anhydrides Ar2P2S4 were then reacted with LiAlH4 to give primary phosphines ArPH2. Subsequent reaction of ArPH2 with phosgene solution gives dichlorophosphines ArPCl2. Each reaction step requires minimum purification and uses commercially available and economical precursors. The scope of the reaction was shown to include alkoxy and phenoxy substituted benzenes as well as naphthalene and fluorene as starting materials. Chemistry ; Primary (astronomy) ; Naphthalene ; Phosgene ; Electrophile ; Organic chemistry ; Fluorene ; Combinatorial chemistry ; Electrophilic aromatic substitution ; Alkoxy group ; Catalysis ; Alkyl ; Polymer Advanced Synthetic Organic Chemistry ; Organophosphorus compounds synthesis ; Sulfur-Based Synthesis Techniques
Authors: Hao Hu | K. Ullakko
Source:  (preprint, 2022-05-17)
Field: Materials Science — Materials Chemistry

Dissolution of Nickel-Manganese-Gallium Alloys: the first step for manufacturing hybrid micro-devices composed of Ni-Mn-Ga and Silicon layers &lt;p&gt;Our aim is to develop next generation of MEMS (microelectromechanical systems) devices that are composed Ni-Mn-Ga and silicon layers. Due to the large magnetic-field-induced strains of Ni-Mn-Ga, actuating components can be fabricated in the Ni-Mn-Ga layers. Other functional components can be manufactured in the silicon layer. Single crystalline Ni-Mn-Ga alloys that are grown by using the Bridgman vertical growth technique have thus far obtained the largest magnetic field-induced strain (MFIS), a magnetic shape memory (MSM) effect. Similar to silicon wafers, Ni-Mn-Ga wafers are also sliced from crystal-oriented single crystalline ingots. To fabricate hybrid MEMS devices such as micromanipulators and robots, lab-on-chip containing micropump manifolds and valves, or vibration energy harvesters, the fabrication processes used for MEMS devices will be used are also be used to fabricate components in the Ni-Mn-Ga layer of the hybrid MEMS devices. One of the most important processes for MEMS fabrication is the structuring of materials by chemical etching. The main goal of this study is to obtain evidence that the etchant etches silicon but not Ni-Mn-Ga and to identify an etchant that etches Ni-Mn-Ga but not silicon. The present paper reports on a novel experiment in dissolving Ni-Mn-Ga alloys. An etchant composition of 69% HNO3, 98% H2SO4, and CuSO4•5H2O is proposed for dissolving Ni-Mn?Ga alloys and the variation in the dissolution rate by adjusting the concentrations of HNO3 and ultrapure water (UPW) is demonstrated. This etchant was demonstrated to etch Ni-Mn-Ga but not silicon. The HF+HNO3 acidic solution commonly used for etching silicon does not dissolve Ni-Mn-Ga&lt;/p&gt; Materials science ; Wafer ; Silicon ; Microelectromechanical systems ; Dissolution ; Gallium ; Etching (microfabrication) ; Fabrication ; Optoelectronics ; Layer (electronics) ; Metallurgy ; Nickel ; Nanotechnology ; Chemical engineering Shape Memory Alloy Transformations
Authors: Khadijah Anwar | Kay Merkens | Francisco José Aguilar Troyano | Adrián Gómez‐Suárez
Source: ChemRxiv (preprint, 2022-03-21)
Field: Chemistry — Organic Chemistry

Radical Deoxyfunctionalisation Strategies Due to their abundance and readily available synthesis, alcohols provide ideal handles for the selective derivatisation of organic molecules. Radical chemistry offers versatile strategies for the conversion of Csp3–O bonds into a wide range of Csp3–C or Csp3–heteroatom bonds. In these reactions, alcohols are readily derivatised with an activator group which can undergo facile mesolysis to generate a primary, secondary, or tertiary open-shell species that can engage in further transformations. These strategies are particularly effective at overcoming steric limitations associated with nucleophilic substitution pathways. Despite their potential, the use of radical deoxyfunctionalisation reactions as a general strategy for the synthesis of useful and complex molecules remains underutilised. Herein, we highlight recent advancements in this exciting field using photocatalysis, transition metal catalysis or electrochemistry to initiate the radical processes. Heteroatom ; Chemistry ; Steric effects ; Catalysis ; Combinatorial chemistry ; Photocatalysis ; Nucleophile ; Nucleophilic substitution ; Nanotechnology ; Organic chemistry ; Materials science Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques
Authors: Manuel Alonso‐Orts | Daniel Carrasco | J. San Juán | M.L. Nó | A. de Andrés | Emilio Nogales | Bianchi Méndez
Source:  (article, 2022-03-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ga2O3 microwires as wide dynamical range temperature sensors In this work, we present our recent results on the applicability of optical microcavities based on Cr doped Ga<sub>2</sub>O<sub>3</sub> wires to operate as a nanothermometer in a wide temperature range (at least from 150 up to 550 K) and achieving a temperature precision of around 1 K. To this purpose, DBR (distributed Bragg reflectors) have been used to enhance the reflectivity at the lateral ends of the wires. The transduction mechanism encompasses both the luminescence features of the characteristic R-lines of Cr<sup>3+</sup> ions in this host as well as the interferometric effects of the Fabry-Perot resonances within the cavity. Materials science ; Interferometry ; Fabry–Pérot interferometer ; Luminescence ; Optoelectronics ; Atmospheric temperature range ; Range (aeronautics) ; Doping ; Ion ; Reflectivity ; Optics ; Physics ; Wavelength Ga2O3 and related materials ; Gas Sensing Nanomaterials and Sensors ; ZnO doping and properties
Authors: Rafik Berdja | Mohamed Mégateli | Omar Abderrahmane | Faiza Ammad | Messaoud Benchabane
Source: Kemija u industriji (article, 2022-03-21)
Field: Materials Science — Materials Chemistry

Regional Sensitivity Analysis of a Chelating Process Model Applied to Siderophore (Pyoverdine) Production Regional sensitivity analysis is a part of global sensitivity analysis methods. In this study, a multivariate sensitivity analysis was conducted on a qualitative-phenomenological model. Study results allowed us to pinpoint the most influential parameters. Moreover, important measures or ranking gave more insight into factors ordering according to their relative influence and permitted them to follow parameter sensitivities over time. Lastly, a confirmatory procedure using extensive parameter randomisation that covered a broad range of the parameters space allowed more insight into and certainty of each input parameters' relative importance. Pyoverdine ; Siderophore ; Sensitivity (control systems) ; Chelation ; Chemistry ; Microbiology ; Biology ; Engineering ; Biochemistry ; Inorganic chemistry Crystallization and Solubility Studies
Authors: Saad Abdulrahman Hussain | Qasim Alhadidi
Source: INDONESIAN JOURNAL OF PHARMACY (article, 2022-06-20)
Field: Chemistry — Organic Chemistry

Polyphenols as Tyrosine Kinase Inhibitors for the Treatment of Metastatic Cancers: Current and Future Perspective Cancer is the world's biggest cause of death as a whole. The higher cancer mortality rate is related to metastasis, which is a major stumbling block in cancer treatment. Polyphenols are a diverse set of antioxidant-rich natural compounds that are often used in cancer treatments as chemopreventives and adjuvants. To find publications that highlight the topic of this review paper, a thorough literature search was conducted in several electronic databases such as PubMed Central, Google Scholar, Scopus, and Medline. Many signaling pathways are involved in the metastatic cascade, including the tyrosine kinase pathway. Tyrosine kinases are a group of enzymes involved in the control of cancer spread. Polyphenols' true role in cancer metastasis remains unappreciated, despite a large body of research proving their antimetastatic effects. As a result, the current work lays out cancer metastasis signaling pathways, stressing the importance of tyrosine kinases in the metastatic process. Polyphenols can suppress tyrosine kinase activity, which contributes to their antimetastatic characteristics. The importance of polyphenols in preventing cancer metastasis by interfering with the tyrosine kinase signaling cascade is highlighted in this work, which could lead to the development of future antimetastatic drugs. Metastasis ; Cancer ; Tyrosine kinase ; Medicine ; Cancer research ; Receptor tyrosine kinase ; Signal transduction ; Kinase ; Bioinformatics ; Biology ; Internal medicine ; Biochemistry Synthesis and biological activity ; PI3K/AKT/mTOR signaling in cancer ; Cancer Mechanisms and Therapy
Authors: Marzio Rancan | Maria Rando | Luigi Bosi | Alice Carlotto | Roberta Seraglia | Jacopo Tessarolo | Silvia Carlotto | Guido H. Clever | Lidia Armelao
Source: ChemRxiv (preprint, 2022-03-16)
Field: Materials Science — Materials Chemistry

Dynamic lanthanides exchange between quadruple-stranded cages: effect of ionic radius differences on kinetics and thermodynamics Seven different [Ln2L4]2− (Ln = La, Nd, Eu, Tb, Er, Tm and Lu) lanthanide-based quadruple-stranded helicates are here reported and transmetalation among pre-assembled cages was studied. Combining two homonuclear helicates [LnA2L4]2− and [LnB2L4]2− leads to the formation of a mixture of homo- and heteronuclear systems due to ion exchange. This dynamic behaviour was studied by electrospray ionization mass spectrometry (ESI-MS) both qualitatively and quantitatively allowing to gain information on the thermodynamics as well as on the kinetics of the process. The rate of the Ln ion exchange is strongly dependent on the difference in lanthanide effective ionic radius (ΔEIR). Upon increasing ΔEIR, the kinetic constants grow exponentially: from the minimum to the maximum value of ΔEIR, the kinetic constants of the forward and backward reactions increase by three orders of magnitude. On the contrary, the equilibrium constant is the same for all the [LnA2L4]2−/[LnB2L4]2− couples, showing that the transmetalation is mainly entropy-driven towards a statistical mixture and not affected by ΔEIR. Lanthanide ; Chemistry ; Ionic radius ; Homonuclear molecule ; Transmetalation ; Kinetics ; Heteronuclear molecule ; Thermodynamics ; Ion ; Kinetic energy ; Physical chemistry ; Analytical Chemistry (journal) ; Stereochemistry ; Physics ; Chromatography ; Catalysis ; Organic chemistry Lanthanide and Transition Metal Complexes ; Radioactive element chemistry and processing ; Organometallic Complex Synthesis and Catalysis
Authors: Danqing Ji | Jierui Jing | Yi Wang | Zisong Qi | Fen Wang | Xingwei Li
Source: ChemRxiv (preprint, 2022-02-27)
Field: Chemistry — Organic Chemistry

Palladium Catalyzed Asymmetric Hydrophosphination of Internal Alkynes: Access to Phosphine-Functionalized Axially Chiral Olefins Palladium-catalyzed unprecedented atroposelective hydrophosphination of sterically hindered internal alkynes with secondary phosphines has been realized, affording C-N axially chiral trisubstituted olefins (vinylphosphines) in excellent regioselectivity, (E)-selectivity, and enantioselectivity. The axial chirality was constructed via integration of hydrophosphination and dynamic kinetic transformation of the alkynes, with both symmetrical and nonsymmetrical secondary phosphines being applicable. Palladium ; Phosphine ; Regioselectivity ; Chemistry ; Catalysis ; Steric effects ; Axial chirality ; Selectivity ; Chirality (physics) ; Combinatorial chemistry ; Organic chemistry ; Enantioselective synthesis ; Physics Axial and Atropisomeric Chirality Synthesis ; Asymmetric Hydrogenation and Catalysis ; Asymmetric Synthesis and Catalysis
Authors: Robert E. Aghoghovbia
Source: Digital Archive @ GSU (article, 2022-05-11)
Field: Materials Science — Materials Chemistry

Organic Carbon Monoxide Prodrugs Ongoing efforts towards the development of CO-based therapeutics have resulted in the generation of novel CO prodrugs that release CO via different triggers or stimuli. Here in, we designed and synthesized organic CO prodrugs with a tethered cytotoxic agent to achieve a co-delivery of CO and the cytotoxic drug under physiological conditions by leveraging on the inverse electron-demand Diels-Alder reaction as the trigger. We also attempted to characterize, kinetically and spectroscopically, some of the organic CO prodrugs synthesized by our lab. The results showed that these prodrugs released CO under near physiological condition with controllable and tunable release rate. Carbon monoxide ; Prodrug ; Business ; Chemistry ; Medicine ; Pharmacology ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Catalysis and Oxidation Reactions ; Carbon dioxide utilization in catalysis
Authors: M. Luisa Ruiz‐González
Source: American Journal Of Pure And Applied Physics (article, 2022-12-31)
Field: Materials Science — Materials Chemistry

Study of the Thermodynamic Properties of Two-Dimensional Materials The advent of two-dimensional (2D) materials has ushered in a new era of material science, with applications ranging from nanoelectronics to energy storage. Among these, materials like graphene, boron nitride, and transition metal dichalcogenides (TMDs) are gaining significant attention due to their unique thermodynamic properties. This paper investigates the thermodynamic behavior of these materials, focusing on heat capacity, thermal conductivity, and their responses to varying external conditions. We also explore the potential for utilizing these materials in various applications, from flexible electronics to thermoelectric devices, where their heat management capabilities are crucial. The results indicate that the thermodynamic properties of 2D materials can be finely tuned, offering insights into their integration in advanced technologies. Material properties ; Nanoelectronics ; Thermal management of electronic devices and systems ; Thermal ; Thermodynamic process ; Electronics ; Thermoelectric materials ; Thermodynamic potential ; Thermoelectric effect 2D Materials and Applications ; Thermal properties of materials ; Advanced Thermoelectric Materials and Devices
Authors: Yosuke Kimura | Daiki Kashima | Masahiro Kawahara
Source: Scientific Reports (article, 2022-10-27)
Field: Chemistry — Organic Chemistry

A growth-based platform for detecting domain–peptide interactions in the cytoplasm of mammalian cells Development of a method for detecting protein-protein interactions (PPIs) in living cells is important for therapeutic drug screening against various diseases including infectious diseases. We have recently developed a method named SOS localization-based interaction screening (SOLIS), in which we designed membrane-anchored and SOS-fused chimeric proteins, whose PPI-dependent association triggers membrane localization of the SOS-fused chimeric protein, activates the Ras/MAPK pathway, and induces cell growth. While SOLIS was able to detect relatively strong PPIs, further sensitivity was required for detecting intracellular endogenous PPIs typically having a micromolar order of dissociation constant (K<sub>d</sub>). Here we develop high-sensitive SOLIS (H-SOLIS) that could universally detect PPIs with lower affinities. In order to improve the sensitivity, H-SOLIS introduces a heterodimeric helper interaction, in which addition of a small-molecule helper ligand could accommodate association of the two chimeric proteins and regulate the sensitivity. Four types of domain-peptide interactions having known K<sub>d</sub> values are employed to examine the versatility and detection limit of H-SOLIS. Consequently, the heterodimer-inducible helper ligand dramatically enhances detection sensitivity, lowering the detection limit to a ten-micromolar order of K<sub>d</sub>. Thus, H-SOLIS could be a platform to detect disease-related domain-peptide interactions for drug discovery screening. Peptide ; Protein–protein interaction ; Fusion protein ; Cytoplasm ; Computational biology ; Intracellular ; Drug discovery ; Biology ; Chemistry ; Affinities ; Cell biology ; Biochemistry ; Gene ; Recombinant DNA Click Chemistry and Applications ; Biotin and Related Studies ; Ubiquitin and proteasome pathways
Authors: Elena Álvarez | María Romero‐Fernández | Diego Iglesias | Raúl Martínez‐Cuenca | Obinna Okafor | Astrid E. Delorme | Pedro Lozano | Ruth Goodridge | Francesca Paradisi | Darren A. Walsh | Víctor Sans
Source: ChemRxiv (preprint, 2022-01-11)
Field: Materials Science — Materials Chemistry

Electrochemical oscillatory baffled reactors fabricated with additive manufacturing for efficient continuous-flow oxidations Electrochemical continuous-flow reactors offer a great opportunity for enhanced and sustainable chemical syntheses. Here we present a novel application of electrochemical continuous-flow oscillatory baffled reactors (ECOBRs) that combines advanced mixing features with electrochemical transformations to enable efficient electrochemical oxidations under continuous-flow at millimeter distance between electrodes. Different Additive Manufacturing techniques have been employed to rapidly fabricate the reactors. The electrochemical oxidation of NADH, a very sensitive substrate key for the regeneration of enzymes in biocatalytic transformations, has been employed as a benchmark reaction. The oscillatory conditions improved bulk mixing, facilitating the contact of reagents to the electrodes. Under oscillatory conditions, the ECOBR demonstrated improved performance in the electrochemical oxidation of NADH, attributed to improved mass transfer associated to the oscillatory regime. Electrochemistry ; Flow (mathematics) ; Continuous flow ; Process engineering ; Materials science ; Chemical engineering ; Chemistry ; Mechanics ; Biochemical engineering ; Electrode ; Engineering ; Physics Anodic Oxide Films and Nanostructures ; Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion
Authors: Qinglong Qiao | Wenjuan Liu | Weijie Chi | Jie Chen | Wei Zhou | Ning Xu | Jin Li | Xiangning Fang | Yi Tao | Yinchan Zhang | Yingzhu Chen | Miao Lü | Xiaogang Liu | Zhaochao Xu
Source: Research Square (preprint, 2022-05-18)
Field: Materials Science — Materials Chemistry

Modulation of Dynamic Dimerization in Fluorogenic SNAP-tag Probes for Long-term Super-resolution Imaging Abstract The combination of super-resolution microscopy and synthetic fluorescence probes have emerged as a universal tool to monitor dynamic biological events at the nanometer scale. However, the limited site-specificity and fluorogenicity of synthetic fluorescent probes make it still difficult to realize long-term super-resolution imaging. Herein, we introduce a dynamic dimerization mediated SNAP-tag fluorogenic probe, BGAN-Aze, which can specifically bind to various SNAP-tag fusion proteins with 41-fold fluorescence enhancement. The equilibrium between the non-fluorescent dimer (D) and the fluorescent monomer (M) of BGAN-Aze acts as an effective method to reduce the fluorescence background and endow BGAN-Aze with the capability of conducting washing free super-resolution imaging of various intracellular and extracellular proteins. Using this probe, we monitored multiple dynamic biological events, such as MMC, mitophagy, the fusion of nucleolus, and the growth and contact of filopodia. We expect that BGAN-Aze will become a widely used SNAP-tag for super-resolution imaging of dynamic biological events and the D-M equilibrium can be a general strategy for designing fluorogenic probes. Snap ; Term (time) ; Modulation (music) ; Biophysics ; Superresolution ; Resolution (logic) ; Chemistry ; Dynamic imaging ; Nanotechnology ; Computer science ; Physics ; Materials science ; Biology ; Artificial intelligence ; Image processing ; Image (mathematics) ; Computer graphics (images) ; Astronomy Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes ; Advanced Fluorescence Microscopy Techniques
Authors: Steven W. Hall | Grisell Díaz Leines | Sapna Sarupria | Jutta Rogal
Source: The Journal of Chemical Physics (article, 2022-04-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Practical guide to replica exchange transition interface sampling and forward flux sampling Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of the so-called rare events that are characterized by transitions between metastable states separated by sizable free energy barriers. Their practical application, in particular to ever more complex molecular systems, is, however, not entirely trivial. Focusing on replica exchange transition interface sampling (RETIS) and forward flux sampling (FFS), we discuss a range of analysis tools that can be used to assess the quality and convergence of such simulations, which is crucial to obtain reliable results. The basic ideas of a step-wise evaluation are exemplified for the study of nucleation in several systems with different complexities, providing a general guide for the critical assessment of RETIS and FFS simulations. Replica ; Sampling (signal processing) ; Computer science ; Umbrella sampling ; Interface (matter) ; Metastability ; Statistical physics ; Flux (metallurgy) ; Convergence (economics) ; Range (aeronautics) ; Quality (philosophy) ; Molecular dynamics ; Physics ; Aerospace engineering ; Chemistry ; Computational chemistry ; Engineering ; Detector ; Telecommunications Organic and Molecular Conductors Research ; Electrochemical Analysis and Applications ; Crystallography and molecular interactions