jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Liu Jiahong | Jialu Sun | Pan Chenhui | Yang Guoze
Source: ChemistrySelect (article, 2023-01-17)
Field: Materials Science — Biomaterials

The Materials and Application of Artificial Light Harvesting System Based on Supramolecular Self‐assembly Abstract Supramolecular self‐assembly is the process of forming aggregates with a certain microscopic arrangement by using intermolecular interactions to join. Due to the dynamic controllability of supramolecular systems, many supramolecular systems with different functions can be precisely constructed through the design and modification of molecules. The world is now facing a crisis caused by energy problems, and the use of solar energy, especially how to achieve efficient collection of light energy like photosynthesis in nature, has become a challenge. Scientists have come up with the idea of using the tunable nature of supramolecular structure and function to construct artificial light harvesting systems, and have developed a series of ALHS based on this. Currently, ALHS have been applied to imaging, sensors, photoelectric conversion and molecular recognition, laying the foundation for the development and efficient use of light energy. This paper will review the mechanism and method of constructing ALHS based on Supramolecular Self‐assembly, the current hot materials for constructing ALHS and their characteristics, as well as the prospects and applications. Supramolecular chemistry ; Nanotechnology ; Controllability ; Self-assembly ; Process (computing) ; Construct (python library) ; Computer science ; Artificial photosynthesis ; Supramolecular assembly ; Intermolecular force ; Materials science ; Molecule ; Chemistry ; Mathematics Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection
Authors: Philipp H. Kirchner | L. Schramm | Svetlana Ivanova | Kazutaka Shoyama | Frank Würthner | Florian Beuerle
Source: ChemRxiv (preprint, 2023-07-28)
Field: Chemistry — Organic Chemistry

A Water-Stable Boronate Ester Cage The reversible condensation of catechols and boronic acids to boronate esters is a paradigm reaction in dynamic covalent chemistry. However, facile backwards hydrolysis is detrimental for stability and has so far prevented applications for boronate-based materials. Here, we introduce cubic boronate ester cages 6 derived from hexahydroxy tribenzotriquinacenes and phenylene diboronic acids with ortho-t-butyl substituents. Due to steric shielding, dynamic exchange at the Lewis acidic boron sites is only feasible under acid or base catalysis but fully prevented at neutral conditions. For the first time, boronate ester cages 6 tolerate substantial amounts of water or alcohols both in solution and solid state. The unprecedented applicability of these materials under ambient and aqueous conditions is showcased by efficient encapsulation and on-demand release of β-carotene dyes and heterogeneous water oxidation catalysis after encapsulation of ruthenium catalysts. Chemistry ; Catalysis ; Ruthenium ; Aqueous solution ; Borylation ; Steric effects ; Boronic acid ; Covalent bond ; Hydrolysis ; Lewis acids and bases ; Organic chemistry ; Combinatorial chemistry ; Polymer chemistry ; Aryl Organoboron and organosilicon chemistry ; Boron Compounds in Chemistry ; Boron and Carbon Nanomaterials Research
Authors: Xuesuo Ma | Jiaxi Xu | Jingjing Liu | Jun He | Tong Chang | Qingbiao Yang | Ning Li | Dong Qian | Zhenjiang Li
Source: Catalysts (article, 2023-10-16)
Field: Chemistry — Organic Chemistry

Aminocyclopropenium as a New Class of Hydrogen Bonding Catalyst in Friedel–Crafts Alkylation H-bonding has achieved massive advancements by utilizing an H-bond donor (HBD) to interact with the electron-rich site of the substrate, and an H-bond acceptor (HBA) to coordinate with the electron-deficient site. Rapid transformation is often correlated with the acidity of HBD, namely the degree of charge deficiency of the hydrogen proton. In addition, the positive cations were employed to enhance the HBD; the electron-withdrawing groups were also a dissimilar approach for increasing the capability of the H-bond donor. We first introduced the H-bonding organic ion pair tris(phenylamino)cyclopropenium (TPAC·Cl) into the Friedel–Crafts alkylation of indoles with nitroalkenes, which was implemented via vicinal positive charges on the cyclopropenium core. The counter ion chloride anion became a potential HBA to activate the electron-deficient part of the substrate. X-ray analyses of a single crystal of TPAC·Cl described the 3D architecture and the delocalized cationic charge in the solid state. The aromatic cyclopropenium endowed the N–H moieties with the ability of the H-bond donor to activate the nitroalkene; meanwhile, the chloride anion acted as the H-bond acceptor to activate the indole. The amino-cyclopropenium-offered HBD and HBA displayed cooperative organocatalysis in the Friedel–Crafts alkylation of indole with nitroalkene. A new class of hydrogen bonding catalysis and a working mechanism were proposed. Chemistry ; Hydrogen bond ; Nitroalkene ; Indole test ; Alkylation ; Friedel–Crafts reaction ; Crystal engineering ; Protonation ; Catalysis ; Acceptor ; Medicinal chemistry ; Photochemistry ; Stereochemistry ; Organic chemistry ; Ion ; Molecule Asymmetric Synthesis and Catalysis ; Cyclopropane Reaction Mechanisms ; Synthetic Organic Chemistry Methods
Authors: Lauren P. Bejcek | Orugbani Eli | Anastasiya Lyubibova | Diana M. Kapkayeva | Jordan Nafie | John A. Beutler | Emilio Gallicchio | Dan L. Sackett | Ryan P. Murelli
Source: ChemRxiv (preprint, 2023-10-31)
Field: Chemistry — Organic Chemistry

Studies on a Type III Atropisomeric Colchicine Analog Enabled by an Intermolecular Oxidopyrylium (5 + 2) Cycloaddition/Reductive Ring-Opening Sequence Colchicine is one of the oldest known microtubule-targeting agents, and the development of clinically viable colchicine binding site inhibitors (CBSIs) remains of high interest to the medicinal chemistry community. Colchicine’s binding to tubulin is the result of its biaryl methoxytropone-trimethoxybenzene system (called the AC ring), which binds in a preferred aR conformation. In the natural source, this axial chiral form is favored thermodynamically by approximately 3 kcal/mol as a result of nearby point chirality on its B ring, and without this point chirality the AC ring will racemize within minutes to hours at room temperature (∆G ~ 22 kcal/mol, t1/2, 298K ~ 30 min). Herein, we describe the synthesis and evaluation of a novel acyclic AC analog of colchicine that is highly stable to epimerization based not on thermodynamic stabilization, but rather a high rotational barrier energy (∆G‡ = 31.2 kcal/mol, t1/2, 298K ~ 300 y). Access to this molecule, as well as several structural homologs, was enabled through the development of a convenient intermolecular oxidopyrylium (5 + 2) cycloaddition/reductive ring-opening approach from 3-hydroxy-4-pyrones. Profiling and characterization of the dihedral angles were carried out computationally and experimentally using vibrational circular dichroism (VCD), demonstrating that the ground state dihedral angles of the new molecules differ significantly from colchicine and MTC. However, despite this difference, the molecule retained anti-cancer, tubulin-binding, and tubulin polymerization inhibitory activity. Chemistry ; Cycloaddition ; Ring (chemistry) ; Intermolecular force ; Stereochemistry ; Circular dichroism ; Dihedral angle ; Chirality (physics) ; Molecule ; Tubulin ; Intramolecular force ; Crystallography ; Microtubule ; Hydrogen bond ; Organic chemistry ; Catalysis Synthesis and biological activity ; Axial and Atropisomeric Chirality Synthesis ; Crystal structures of chemical compounds
Source: Angewandte Chemie International Edition (article, 2023-01-16)
Field: Chemistry — Organic Chemistry

Graphical Abstract: Angew. Chem. Int. Ed. 4/2023 Lithium Ion BatteriesFast charging of high-energy Li-ion batteries is achieved by simultaneously reducing the anode and cathode charge transfer energy barriers through electrolyte engineering, as reported by Chong Yan, Qiang Zhang et al. in their Research Article (e202214828). Anode ; Electrolyte ; Cathode ; Ion ; INT ; Lithium (medication) ; Zhàng ; Materials science ; Engineering physics ; Charge (physics) ; Chemical engineering ; Nanotechnology ; Chemistry ; Computer science ; Physics ; Engineering ; Physical chemistry ; Electrode ; Political science ; Psychology ; China ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Conducting polymers and applications ; Luminescence and Fluorescent Materials
Authors: Yun Hu | Rachel Spiegelhoff | Ken Lee | Ilia A. Guzei | Jennifer M. Schomaker
Source: ChemRxiv (preprint, 2023-11-05)
Field: Chemistry — Organic Chemistry

A new synthetic strategy towards S, N, and O-heterocyclooctynes facilitates bioconjugation using multifunctional handles Over the past two decades, the introduction of bioorthogonal reactions have transformed the ways in which chemoselective labelling, isolation, imaging, and drug delivery are carried out in a complex biological milieu. A key feature of a good bioorthogonal probe is the ease with which it can be attached to a target compound through bioconjugation. This paper describes the expansion of the utility of a class of unique S, N, and O-containing heterocyclooctynes (SNO-OCTs), which show chemoselective reactivity with Type I and II dipoles and exhibit divergent reactivities in response to electronic tuning of the alkyne. Currently, bioconjugation of SNO-OCTs to a desired target is achieved through an inconvenient aryl- or amide-linker at the sulfamate nitrogen. Herein, a new synthetic approach towards general SNO-OCT scaffolds is demonstrated that enables installation of functional handles at both propargylic carbons of the heterocycloalkyne. This capability increases the utility of SNO-OCTs as labeling reagents through the design of bifunctional bioorthogonal probes with expanded capabilities. NMR kinetics also revealed up to six-fold improvement in cycloaddition rates of the second-generation analogs compared to first-generation SNO-OCTs. Bioconjugation ; Bioorthogonal chemistry ; Chemistry ; Bifunctional ; Combinatorial chemistry ; Linker ; Nanotechnology ; Computer science ; Materials science ; Click chemistry ; Organic chemistry ; Catalysis Click Chemistry and Applications ; Peptidase Inhibition and Analysis ; Chemical Synthesis and Analysis
Authors: Min-Gyeong Jo | N.-K. Kim | Hee‐Joon Kim
Source: Journal of Composites Science (article, 2023-09-20)
Field: Materials Science — Materials Chemistry

Fabrication of Sn(IV)porphyrin-Imbedded Silica Aerogel Composite Optoelectronic functional composite materials with porous structures are of great importance in various fields. A hybrid composite (SnP@SiA) composed of (trans-dihydroxo)(5,10,15,20-tetraphenylporphyrinato)tin(IV) (SnP) in silica aerogel (SiA) was successfully fabricated through the reaction of SnP with silanol groups of SiA in the presence of hexamethyldisilazane (HMDS). SnP@SiA was then characterized using various instrumental techniques. The zeta potential for SnP@SiA (−11.62 mV) was found to be less negative than that for SiA (−18.26 mV), indicating that the surface of SnP@SiA is covered by hydrophobic species such as SnP and trimethylsilyl groups. The Brunauer–Emmett–Teller (BET) surface area, pore volume, and average pore size of SnP@SiA are 697.07 m2/g, 1.69 cm3/g, and 8.45 nm, respectively, making it a suitable composite for catalytic applications. SnP@SiA, a photocatalyst with high porosity and a large surface area, yields promising performance in the photodegradation of acid orange 7 (AO7) under visible light irradiation in aqueous solution. This hybrid composite exhibited the desirable properties of aerogels along with the photoelectronic features of porphyrins. Therefore, this porphyrin-imbedded mesoporous material has valuable potential in various applications such as photocatalysis, light energy conversion, biochemical sensors, and gas storage. Aerogel ; Composite number ; Photocatalysis ; Porphyrin ; Materials science ; Photodegradation ; Mesoporous material ; Chemical engineering ; Calcination ; Aqueous solution ; Specific surface area ; Porosity ; Silanol ; Chemistry ; Nanotechnology ; Catalysis ; Composite material ; Photochemistry ; Organic chemistry Mesoporous Materials and Catalysis ; Porphyrin and Phthalocyanine Chemistry ; Aerogels and thermal insulation
Authors: Mohammed Thamer Jaafar | Luma Majeed Ahmed | Rahman Tama Haiwal
Source: Iraqi Journal of Chemical and Petroleum Engineering (article, 2023-06-29)
Field: Materials Science — Materials Chemistry

Synthesis of Novel Porphyrin Derivatives and Investigate their Application in Sensitized Solar Cells Solar energy has significant advantages compared to conventional sources such as coal and natural gas, including no emissions, no need for fuel, and the potential for installation in a wide range of locations with access to sunlight. In this investigation, heterocyclic derivatives were synthesized from several porphyrin derivatives (4,4',4",4"'-(porphyrin-5,10,15,20-tetrayl) tetra benzoic acid) compound (3), obtained by reaction Pyrrole with 4-formyl benzoic acid. Subsequently, porphyrin derivative-component amides 5a, 5b, and 5c were produced by reacting compound (3) with amine derivatives at a 1:4 molar ratio. These derivatives exhibited varying sensitivities for utilization in solar cells, with compound 5a displaying the highest power conversion efficiency (PCE) at 1.37%, as determined by measuring the short circuit current (Jsc), open-circuit voltage (Voc), and fill factor (FF) (Jsc = 2.24 mA cm-2, Voc = 0.80 mV, FF = 76.5%). Meanwhile, compound 5c exhibited the lowest PCE at 0.94% (Jsc = 1.55 mA cm-2, Voc = 0.750 mV, FF = 76.4%). Porphyrin ; Benzoic acid ; Chemistry ; Molar ratio ; Energy conversion efficiency ; Dye-sensitized solar cell ; Derivative (finance) ; Open-circuit voltage ; Photochemistry ; Materials science ; Organic chemistry ; Electrode ; Catalysis ; Voltage ; Optoelectronics ; Physical chemistry Porphyrin and Phthalocyanine Chemistry ; Organic Electronics and Photovoltaics ; Photochemistry and Electron Transfer Studies
Authors: Bo Wen | Hongfan Hu | Di Kang | Chenggong Sang | Guoliang Mao | Shixuan Xin
Source: Molecules (review, 2023-09-25)
Field: Chemistry — Organic Chemistry

High-Efficiency Mono-Cyclopentadienyl Titanium and Rare-Earth Metal Catalysts for the Production of Syndiotactic Polystyrene Syndiotactic polystyrene (SPS) refers to a type of thermoplastic material with phenyl substituents that are alternately chirally attached on both sides of an aliphatic macromolecular main chain. Owing to its excellent physical and mechanical properties, as well as its chemical stability, high transparency, and electrical insulation characteristics, SPS is used in a wide variety of technical fields. SPS is commonly produced via the stereoselective transition metal-catalyzed coordination polymerization method mediated by stereospecific catalysts, which consists of anionic mono-cyclopentadienyl derivative η<sup>5</sup>-coordinated single active metal centers (referred to as "mono-Cp'-M"), with active center metals involving Group 4 transition metals (with an emphasis on titanium) and rare-earth (RE) metals of the periodic table. In this context, the use of mono-cyclopentadienyl titanocene (mono-Cp'Ti) catalysts and mono-cyclopentadienyl rare-earth metal (mono-Cp'RE) metallocene catalysts for the syndiospecific polymerization of styrene is discussed. The effects of the mono-cyclopentadienyl ligand structure, cationic active metal types, and cocatalysts on the activity and syndiospecificity of mono-Cp' metallocene catalysts are briefly surveyed. Cyclopentadienyl complex ; Polymerization ; Metallocene ; Catalysis ; Polymer chemistry ; Polystyrene ; Cationic polymerization ; Chemistry ; Materials science ; Protonolysis ; Organic chemistry ; Polymer Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis ; Polymer crystallization and properties
Authors: Shoaib Nazir
Source: Determinations in nanomedicine & nanotechnology. (article, 2023-08-01)
Field: Materials Science — Materials Chemistry

Mini Review: Synthesis and Applications of Spinel Ferrites (MFe2O4) Magnetic spinel ferrite materials have attracted considerable attention due to their diverse applications in biomedical, water treatment, and industrial electronic devices.This mini review focuses on the synthesis and applications of spinel ferrites across various fields, with a particular emphasis on doped spinel ferrite nanoparticles.These doped nanoparticles exhibit remarkable electrical and magnetic properties, making them highly suitable for various applications.For instance, in the biomedical field, spinel ferrite nanoparticles have shown promising potential in targeted drug delivery systems, magnetic hyperthermia for cancer treatment, and contrast agents for Magnetic Resonance Imaging (MRI).In water treatment, these nanoparticles have been utilized for the removal of heavy metals, organic pollutants, and dyes due to their excellent adsorption properties.Additionally, in the realm of industrial electronic devices, spinel ferrite nanoparticles have been employed in high-frequency transformers, Electromagnetic Interference (EMI) shielding, and power inductors, showcasing their versatility and relevance in modern technological applications.Additionally, by substituting metallic atoms, the physical properties of spinel ferrites can be tailored, leading to enhanced performance.The review examines the latest and most significant developments in the utilization of magnetic ferrite nanoparticles and provides insights on choosing the appropriate magnetic ferrites for specific applications. Spinel ; X-ray crystallography ; Welding ; Solid solution ; Work (physics) Magnetic Properties and Synthesis of Ferrites ; Microwave-Assisted Synthesis and Applications ; Pigment Synthesis and Properties
Authors: Christian Dreßler | Jonas Hänseroth | Daniel Sebastiani
Source: The Journal of Physical Chemistry Letters (article, 2023-08-08)
Field: Materials Science — Materials Chemistry

Coexistence of Cationic and Anionic Phosphate Moieties in Solids: Unusual but Not Impossible Phosphoric acid is commonly known either as a neutral molecule or as an anion (phosphate). We theoretically confirm by ab initio molecular dynamics simulations (AIMD) that a cationic form H<sub>4</sub>PO<sub>4</sub><sup>+</sup> coexists with the anionic form H<sub>2</sub>PO<sub>4</sub><sup>-</sup> in the same salt. This paradoxical situation is achieved by partial substitution of Cs<sup>+</sup> by H<sub>4</sub>PO<sub>4</sub><sup>+</sup> in CsH<sub>2</sub>PO<sub>4</sub>. Thus, H<sub><i>n</i></sub>PO<sub>4</sub> acts simultaneously as both the positive and the negative ion of the salt. We analyze the dynamical protonation pattern within the unusual hydrogen bond network that is established between the ions. Our AIMD simulations show that a conventional assignment of protonation states of the phosphate groups is not meaningful. Instead, a better description of the protonation situation is achieved by an efficiently fractional assignment of the strongly hydrogen-bonded protons to both its nearest and next-nearest oxygen neighbors. Protonation ; Cationic polymerization ; Chemistry ; Salt (chemistry) ; Hydrogen bond ; Ion ; Phosphate ; Molecule ; Phosphoric acid ; Computational chemistry ; Crystallography ; Chemical physics ; Physical chemistry ; Organic chemistry Solid-state spectroscopy and crystallography ; Spectroscopy and Quantum Chemical Studies ; Crystallography and molecular interactions
Authors: Tushar Janardan Pawar | Karla Irazú Ventura-Hernández | Fernando Rafael Ramos-Morales | José Luís Olivares-Romero
Source: Chemistry (article, 2023-12-01)
Field: Chemistry — Organic Chemistry

Chiral Hydroxamic Acid Ligands in the Asymmetric Synthesis of Natural Products Chiral hydroxamic acid (HA) and bis-hydroxamic acid (BHA) ligands have made significant contributions to the field of asymmetric synthesis, particularly in the synthesis of natural products. These ligands possess unique molecular structures that allow for exceptional stereochemical control, leading to their widespread use in catalytic systems. This review highlights the advancements made in asymmetric synthesis using chiral hydroxamic acid and bis-hydroxamic acid ligands and their impact on the synthesis of complex natural products. This discussion encompasses their role in enantioselective C–C bond formation, the functionalization of C–H bonds, the asymmetric transformations involving heteroatoms, and their application in the total synthesis of natural products. The versatility and efficiency of chiral hydroxamic acid ligands and bis-hydroxamic acid ligands make them invaluable tools for synthetic chemists working towards the efficient and selective synthesis of natural products. This review provides a comprehensive overview of their contributions, showcasing their potential to expand the boundaries of chemical synthesis and access the diverse array of natural product scaffolds. Hydroxamic acid ; Enantioselective synthesis ; Natural product ; Chemistry ; Combinatorial chemistry ; Total synthesis ; Stereochemistry ; Catalysis ; Organic chemistry Asymmetric Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods
Authors: Barbara Mirosław | Izabela Dybała | Radomir Jasiński | Oleg M. Demchuk
Source: Inorganics (article, 2023-10-11)
Field: Chemistry — Organic Chemistry

A Single Biaryl Monophosphine Ligand Motif—The Multiverse of Coordination Modes Biaryl monophosphines are important precursors to active catalysts of palladium-mediated cross-coupling reactions. The efficiency of the phosphine-based transition metal complex catalyst has its origin in the electronic structure of the complex used and the sterical hindrance created by the ligand at an active catalyst site. The aim of this paper is to shed some light on the multiverse of coordination modes of biaryl monophosphine ligands. Here, we present the analysis of the X-ray single crystal structures of palladium(II) complexes of a family of biaryl monophosphine ligands and the first crystallographic report on a related phosphine sulfide. Despite the common biaryl monophosphine ligand motif, they show diverse coordination modes (i) starting from the activation of aromatic C atoms and producing a C,P metallacycle, through (ii) the O,P chelation to Pd(II) ions with a simultaneous demethylation reaction of one of the methoxy groups, ending up with (iii) the monodentate coordination to metal cations via P atoms or (iv) via S atoms in the case of phosphine sulfide. We relate our results to the crystal structures found in the Cambridge Structural Database to show the multiverse of coordination modes in the group of biaryl monophosphine ligands. Chemistry ; Phosphine ; Denticity ; Ligand (biochemistry) ; Palladium ; Crystallography ; Crystal structure ; Catalysis ; Coordination complex ; Stereochemistry ; Steric effects ; Sulfide ; Metal ; Photochemistry ; Organic chemistry Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Nanocluster Synthesis and Applications