jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Diego Quiroga | Ericsson Coy‐Barrera
Source: Organics (review, 2023-11-09)
Field: Chemistry — Organic Chemistry

Synthesis of Antifungal Heterocycle-Containing Mannich Bases: A Comprehensive Review Mannich bases are a class of organic compounds usually obtained by the condensation reaction between an amine, a compound with active hydrogens, and an aldehyde. They are versatile intermediates in organic synthesis, and those compounds containing this motif find applications in pharmaceutical, agrochemical, and even material fields since they are widely known for their wide range of biological activities, including antimicrobial properties. Thus, as part of our interest in antifungal agents, this narrative review aimed to gather information from the literature on the synthesis of various representative Mannich-base-containing compounds, particularly centered on those exhibiting antifungal properties. In this context, the compilation indicated that Mannich bases could be considered as a relevant toxophore/pharmacophore by incorporating heterocyclic moieties to be implemented for the design of new antifungal agents, given its proven efficacy against phytopathogens, other opportunistic human pathogens, and some dermatophytic fungal species, which can be further exploited as agrochemical agents or in medicinal applications to treat fungal infections. The antifungal effect exhibited by Mannich bases conjugated with oxa and/or aza-heterocycles suggests that compounds that have a heterocyclic system attached to the β-amino core are attractive alternatives oriented to the synthesis of novel and helpful antifungal agents. Pharmacophore ; Antifungal ; Chemistry ; Combinatorial chemistry ; Context (archaeology) ; Organic chemistry ; Stereochemistry ; Biology ; Microbiology Synthesis and biological activity ; Synthesis and Biological Evaluation ; Synthesis of β-Lactam Compounds
Authors: Gleb V. Morozkov | Anton S. Abel | Konstantin А. Lyssenko | Vitaly A. Roznyatovsky | Alexei D. Averin | I. P. Beletskaya | Alla Bessmertnykh‐Lemeune
Source: Dalton Transactions (article, 2023-11-21)
Field: Chemistry — Organic Chemistry

Ruthenium(<scp>ii</scp>) complexes with phosphonate-substituted phenanthroline ligands as reusable photoredox catalysts Ru(II) complexes with polypyridyl ligands (2,2'-bipyridine = bpy, 1,10-phenanthroline = phen) play a central role in the development of photocatalytic organic reactions. In this work, we synthesized four mixed-ligand [Ru(phen)(bpy)<sub>2</sub>]<sup>2+</sup>-type complexes (Ru-Pcat-A) bearing two phosphonate substituents P(O)(OH)(OR) (R = H, Et) attached to the phen core at positions 3,8 (Ru-3,8PH and Ru-3,8PHEt) and 4,7 (Ru-4,7PH and Ru-4,7PHEt) of the heterocycle in high yields (87-99%) and characterized them using spectral methods. Single crystal X-ray diffraction was employed to determine the coordination mode of the ditopic phen ligand in Ru-4,7PH. This complex exists as the neutral species and forms a 1D hydrogen-bonded framework in the crystals. The light absorption characteristics were found to be similar for all complexes prepared in this work. However, the emission maxima in aqueous solutions were significantly affected by the substitution of the heterocycle, ranging from 629 nm for Ru-4,7PH to 661 nm for Ru-3,8PHEt. The emission quantum yields in Ar-saturated deionized water showed a strong dependence on the substitution pattern of the phen ligand, with maximal values reaching approximately 0.11 for Ru-4,7PHEt and Ru-4,7PH, which is twice as high as that of the classical [Ru(bpy)<sub>3</sub>]<sup>2+</sup> complex (Ru-bpy). The photocatalytic performance of Ru-Pcat-A was investigated using visible light photoredox catalytic transformations of tertiary amines. With Ru-Pcat-A, we achieved the phosphonylation of <i>N</i>-aryl-1,2,3,4-tetrahydroisoquinolines (THIQs) and cyanation of THIQs and <i>N</i>,<i>N</i>-dimethylaniline in methanol, while a mixture of nitromethane/methanol (1 : 1 v/v) proved to be the optimal solvent for conducting the nitromethylation of THIQs. In the majority of the studied reactions, Ru-4,7PHEt exhibited greater efficiency compared to Ru-bpy, and it could be easily separated from the products using water extraction and reused in the next catalytic cycle. We successfully performed seven consecutive nitromethylation and phosphonylation of <i>N</i>-phenyl-1,2,3,4-tetrahydroisoquinoline using the recycled homogeneous photoredox catalyst. Phosphonate ; Ruthenium ; Phenanthroline ; Photoredox catalysis ; Chemistry ; Catalysis ; Combinatorial chemistry ; Photocatalysis ; Extraction (chemistry) ; Medicinal chemistry ; Organic chemistry Radical Photochemical Reactions ; Electrocatalysts for Energy Conversion ; Advanced Photocatalysis Techniques
Authors: Marianna V. Kharlamova | Christian Kramberger
Source: Nanomaterials (review, 2023-01-12)
Field: Materials Science — Materials Chemistry

Phemenology of Filling, Investigation of Growth Kinetics and Electronic Properties for Applications of Filled Single-Walled Carbon Nanotubes This review discusses the phemenology of filling, the investigation of kinetics, and the electronic properties for applications of filled single-walled carbon nanotubes (SWCNTs), and summarizes five main achievements that were obtained in processing the spectroscopic data of SWCNTs filled with metal halogenide, metal chalcogenide, metal and metallocenes. First, the methods of processing kinetic data were developed to reveal precise trends in growth rates and activation energies of the growth of SWCNTs. Second, the metal-dependence of kinetics was revealed. Third, metallicity-sorted (metallic and semiconducting) SWCNTs were filled with a range of substances and the electronic properties were investigated. Fourth, new approaches to processing the data of spectroscopic investigations of filled SWCNTs were developed, which allowed more reliable and precise analysis of the experimental results. Fifth, the correlation between the physical and chemical properties of encapsulated substances and the electronic properties of SWCNTs were elucidated. These points are highlighted in the review. Carbon nanotube ; Chalcogenide ; Materials science ; Kinetics ; Metal ; Nanotechnology ; Electronic structure ; Chemical engineering ; Computational chemistry ; Metallurgy ; Chemistry Carbon Nanotubes in Composites ; Fullerene Chemistry and Applications ; Graphene research and applications
Authors: Xiaohu Mi | Huan Chen | Jinping Li | Haifa Qiao
Source: Frontiers in Chemistry (review, 2023-03-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic Au–Cu nanostructures: Synthesis and applications Plasmonic Au-Cu nanostructures composed of Au and Cu metals, have demonstrated advantages over their monolithic counterparts, which have recently attracted considerable attention. Au-Cu nanostructures are currently used in various research fields, including catalysis, light harvesting, optoelectronics, and biotechnologies. Herein, recent developments in Au-Cu nanostructures are summarized. The development of three types of Au-Cu nanostructures is reviewed, including alloys, core-shell structures, and Janus structures. Afterwards, we discuss the peculiar plasmonic properties of Au-Cu nanostructures as well as their potential applications. The excellent properties of Au-Cu nanostructures enable applications in catalysis, plasmon-enhanced spectroscopy, photothermal conversion and therapy. Lastly, we present our thoughts on the current status and future prospects of the Au-Cu nanostructures research field. This review is intended to contribute to the development of fabrication strategies and applications relating to Au-Cu nanostructures. Nanostructure ; Nanotechnology ; Plasmon ; Materials science ; Photothermal therapy ; Fabrication ; Nanoshell ; Janus ; Nanoparticle ; Optoelectronics Gold and Silver Nanoparticles Synthesis and Applications ; Copper-based nanomaterials and applications ; Nanocluster Synthesis and Applications
Authors: Peng Peng | Simona Moldovan | Aurélie Vicente | Valérie Ruaux | Maxime Debost | Han Hu | Hristiyan A. Aleksandrov | Georgi N. Vayssilov | Zifeng Yan | Svetlana Mintova
Source: Microporous and Mesoporous Materials (article, 2023-04-26)
Field: Materials Science — Materials Chemistry

Synthesis of nanosized MFI zeolites using Cu-containing complexes Ethylene diamine ; Copper ; Ligand (biochemistry) ; Zeolite ; Chelation ; Chemistry ; Diamine ; Inorganic chemistry ; Nanocrystal ; Ammonia ; Ethylene ; Molecular sieve ; Solubility ; Transition metal ; Polymer chemistry ; Nuclear chemistry ; Catalysis ; Organic chemistry ; Materials science ; Nanotechnology Catalytic Processes in Materials Science ; Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis
Authors: David J. Ashworth | Justin Driver | Kezia Sasitharan | Ram R. R. Prasad | Joshua Nicks | Benedict J. Smith | Siddharth V. Patwardhan | Jonathan A. Foster
Source: Chemical Engineering Journal (article, 2023-10-24)
Field: Chemistry — Inorganic Chemistry

Scalable and sustainable manufacturing of ultrathin metal–organic framework nanosheets (MONs) for solar cell applications Metal-organic framework nanosheets (MONs) are an emerging class of 2D materials whose tunable chemistry make them ideal for a wide range of sensing, catalytic, electronics and separation applications. However, creating scalable routes to the synthesis of high quality, ultrathin nanosheets remains challenging and little consideration has been given to the economics of making these materials. Here, we demonstrate a scalable synthesis of zinc-porphyrin based nanosheets, Zn2(H2TCPP), for use in organic solar cells and conduct a techno-economic analysis of their pilot-plant scale manufacture. A thorough investigation of the process chemistry of the solvothermal synthesis enabled reduction of reaction time, increased solid content and scale-up of the reaction in batch. Significantly, the addition of triethylamine accelerated the reaction kinetics, which enabled the synthesis temperature to be dropped from >80 °C to room temperature. Application of these new reaction conditions in a continuous stirred-tank reactor directly formed monolayer MONs at 99 % yield with a space-time yield of 16 kg m-3 day-1, an approximately 20-fold increase in yield compared to adapting the literature procedure. Techno-economic analysis showed a 94 % reduction in production costs compared to the literature reaction conditions and indicated that the production cost was dominated by ligand price. The general applicability of the method was demonstrated through synthesis of related Cu2(H2TCPP) MONs and tunability through metalation of the porphyrin units with six different metal ions. Finally, the value of the nanosheets was demonstrated through a near doubling in the power conversion efficiency of organic photovoltaic devices when the MONs were incorporated into the active layer. Overall, this work demonstrates the first scalable and sustainable route to producing monolayer nanosheets for high value applications. Porphyrin ; Materials science ; Yield (engineering) ; Nanotechnology ; Organic solar cell ; Metal-organic framework ; Chemical engineering ; Solar cell ; Chemistry ; Organic chemistry ; Polymer ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Dendrimers and Hyperbranched Polymers ; Covalent Organic Framework Applications
Authors: Elías Mondaca-Medina | Roberto García-Carrillo | Hyein Lee | Yufei Wang | He Zhang | Hang Ren
Source: Chemical Science (review, 2023-01-01)
Field: Chemistry — Electrochemistry

Nanoelectrochemistry in electrochemical phase transition reactions Electrochemical phase transition is important in a range of processes, including gas generation in fuel cells and electrolyzers, as well as in electrodeposition in battery and metal production. Nucleation is the first step in these phase transition reactions. A deep understanding of the kinetics, and mechanism of the nucleation and the structure of the nuclei and nucleation sites is fundamentally important. In this perspective, theories and methods for studying electrochemical nucleation are briefly reviewed, with an emphasis on nanoelectrochemistry and single-entity electrochemistry approaches. Perspectives on open questions and potential future approaches are also discussed. Electrochemistry ; Nucleation ; Phase transition ; Phase (matter) ; Materials science ; Nanotechnology ; Nanoparticle ; Chemical physics ; Chemistry ; Physical chemistry ; Electrode ; Thermodynamics ; Organic chemistry ; Physics Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Iron oxide chemistry and applications
Authors: Sandra Mena-Gutiérrez | Jon Pascual-Colino | Garikoitz Beobide | Óscar Castillo | Ainara Castellanos‐Rubio | Antonio Luque | Ekain Maiza-Razkin | Jon Mentxaka | Sonia Pérez‐Yáñez
Source: Inorganic Chemistry (article, 2023-11-01)
Field: Chemistry — Inorganic Chemistry

Isoreticular Chemistry and Applications of Supramolecularly Assembled Copper–Adenine Porous Materials The useful concepts of reticular chemistry, rigid and predictable metal nodes together with strong and manageable covalent interactions between metal centers and organic linkers, have made the so-called metal-organic frameworks (MOFs) a flourishing area of enormous applicability. In this work, the extension of similar strategies to supramolecularly assembled metal-organic materials has allowed us to obtain a family of isoreticular compounds of the general formula [Cu<sub>7</sub>(μ-adeninato-κ<i>N3</i>:κ<i>N9</i>)<sub>6</sub>(μ<sub>3</sub>-OH)<sub>6</sub>(μ-OH<sub>2</sub>)<sub>6</sub>](OOC-R-COO)·<i>n</i>H<sub>2</sub>O (R: ethylene-, acetylene-, naphthalene-, or biphenyl-group) in which the rigid copper-adeninato entities and the organic dicarboxylate anions are held together not by covalent interactions but by a robust and flexible network of synergic hydrogen bonds and π-π stacking interactions based on well-known supramolecular synthons (SMOFs). All compounds are isoreticular, highly insoluble, and water-stable and show a porous crystalline structure with a <b>pcu</b> topology containing a two-dimensional (2D) network of channels, whose dimensions and degree of porosity of the supramolecular network are tailored by the length of the dicarboxylate anion. The partial loss of the crystallization water molecules upon removal from the mother liquor produces a shrinkage of the unit cell and porosity, which leads to a color change of the compounds (from blue to olive green) if complete dehydration is achieved by means of gentle heating or vacuuming. However, the supramolecular network of noncovalent interactions is robust and flexible enough to reverse to the expanded unit cell and color after exposure to a humid atmosphere. This humidity-driven breathing behavior has been used to design a sensor in which the electrical resistance varies reversibly with the degree of humidity, very similar to the water vapor adsorption isotherm of the SMOF. The in-solution adsorption properties were explored for the uptake and release of the widely employed 5-fluorouracil, 4-aminosalycilic acid, 5-aminosalycilic acid, and allopurinol drugs. In addition, cytotoxicity activity assays were completed for the pristine and 5-fluorouracil-loaded samples. Chemistry ; Supramolecular chemistry ; Stacking ; Porosity ; Copper ; Molecule ; Hydrogen bond ; Metal-organic framework ; Non-covalent interactions ; Chemical engineering ; Crystallography ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Molecular Sensors and Ion Detection
Authors: Mahuya Kar | Tarun K. Mandal
Source: Journal of Polymer Science (article, 2023-11-29)
Field: Materials Science — Materials Chemistry

End‐/side‐chain fluorescent polymer conjugates: <scp>Stimuli</scp>‐responsiveness and biological applications Abstract Smart fluorescent polymers are an interesting class of advanced materials that find widespread applications in diverse areas ranging from materials chemistry to biology. This review highlights the last 15 years' developments of end‐chain and side‐chain fluorescent polymer conjugates by employing various controlled polymerization techniques, with a major focus on “grafting to” or “grafting from” strategies. The fluorescent polymer conjugates that discussed in this review are limited to some conventional dye molecules such as perylene‐3,4,9,10,‐bis(dicarboximide), 1,8‐naphthalimide, tetraphenylethylene, azo dye, rhodamine, coumarin, fluorescein, pyrene, and a few other selected dyes. Attempts are also made to primarily describe the changes in optical properties of these conjugates in response to various external stimuli. Additionally, this review extensively discusses the formation of nanoassemblies of these fluorescent polymer conjugates, along with their various applications, majorly focusing on their role in bioimaging, drug delivery, and DNA binding. Fluorescence ; Conjugate ; Polymer ; Rhodamine ; Chemistry ; Combinatorial chemistry ; Dendrimer ; Polymerization ; Tetraphenylethylene ; Nanotechnology ; Materials science ; Polymer chemistry ; Aggregation-induced emission ; Organic chemistry Luminescence and Fluorescent Materials ; Advanced Polymer Synthesis and Characterization ; Conducting polymers and applications
Authors: Heyang Zhang | Ming Fang | Qing Lin
Source: Topics in Current Chemistry (review, 2023-12-13)
Field: Chemistry — Organic Chemistry

Photo-activatable Reagents for Bioorthogonal Ligation Reactions Bioorthogonal chemistry ; Chemistry ; Reagent ; Nanotechnology ; Fluorophore ; Combinatorial chemistry ; Fluorescence ; Biocompatibility ; Biocompatible material ; Click chemistry ; Organic chemistry ; Biomedical engineering Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Monoclonal and Polyclonal Antibodies Research
Authors: Adam L. Harmat | Maria Morga | Jodie L. Lutkenhaus | Piotr Batys | Maria Sammalkorpi
Source: Applied Surface Science (article, 2023-01-04)
Field: Materials Science — Surfaces, Coatings and Films

Molecular mechanisms of pH-tunable stability and surface coverage of polypeptide films Streaming potential and quartz crystal microbalance measurements, combined with all-atom molecular dynamics simulations, were used to study the pH dependency of the adsorption of two basic homopolypeptides, poly-L-lysine (PLL) and poly-L-arginine (PARG), on α-quartz surface. We report that the observed adsorption behavior rises from an interplay of i) the change in the number of possible peptide-surface ion pairs between the charged moieties and ii) repulsive electrostatic interactions between the polypeptide molecules. For low pH values, polypeptide adsorption was strongest and stable monolayers were formed. However, electrostatic repulsion between the polypeptides led to a relatively low maximum surface coverage. On the other hand, higher pH led to more weakly bound, but significantly denser, peptide films with limited stability. Simulations indicate that electrostatic interactions are the main driving force for adsorption, while hydrogen bonding and non-specific interactions also contribute. Additionally, the important role of the counterions of the negatively charged quartz surface that form a positively charged ion adlayer is highlighted. Ion release of the condensed sodium ions at the charged surface occurs via displacement by polypeptide adsorption. The mechanisms revealed by this work provide systematic guidelines to engineering active surfaces of charged peptides with controlled surface coverage and reversible binding. Quartz crystal microbalance ; Adsorption ; Chemistry ; Static electricity ; Electrostatics ; Monolayer ; Chemical physics ; Counterion ; Ion ; Molecular dynamics ; Molecule ; Hydrogen bond ; Peptide ; Crystallography ; Computational chemistry ; Physical chemistry ; Organic chemistry Polymer Surface Interaction Studies ; Diatoms and Algae Research ; Electrostatics and Colloid Interactions
Authors: Yuen Cheong Tse | Ho Yu Au‐Yeung
Source: Chemistry - An Asian Journal (review, 2023-07-17)
Field: Chemistry — Organic Chemistry

Catenane and Rotaxane Synthesis from Cucurbit[6]uril‐Mediated Azide‐Alkyne Cycloaddition The chemistry of mechanically interlocked molecules (MIMs) such as catenane and rotaxane is full of new opportunities for the presence of a mechanical bond, and the efficient synthesis of these molecules is therefore of fundamental importance in realizing their unique properties and functions. While many different types of preorganizing interactions and covalent bond formation strategies have been exploited in MIMs synthesis, the use of cucurbit[6]uril (CB[6]) in simultaneously templating macrocycle interlocking and catalyzing the covalent formation of the interlocked components is particularly advantageous in accessing high-order catenanes and rotaxanes. In this review, catenane and rotaxane obtained from CB[6]-catalyzed azide-alkyne cycloaddition will be discussed, with special emphasis on the synthetic strategies employed for obtaining complex [n]rotaxanes and [n]catenanes, as well as their properties and functions. Catenane ; Rotaxane ; Cycloaddition ; Alkyne ; Covalent bond ; Molecule ; Chemistry ; Azide ; Click chemistry ; Combinatorial chemistry ; Cucurbituril ; Molecular machine ; Dynamic covalent chemistry ; Nanotechnology ; Materials science ; Supramolecular chemistry ; Organic chemistry ; Catalysis Supramolecular Chemistry and Complexes ; Porphyrin and Phthalocyanine Chemistry ; Molecular Sensors and Ion Detection
Authors: Anton Duchowny | J. Denninger | Lars Lohmann | Thomas Theis | Sören Lehmkuhl | Alina Adams
Source: International Journal of Molecular Sciences (article, 2023-01-27)
Field: Chemistry — Spectroscopy

SABRE Hyperpolarization with up to 200 bar Parahydrogen in Standard and Quickly Removable Solvents <i>Para</i>hydrogen (<i>p</i>-H<sub>2</sub>)-based techniques are known to drastically enhance NMR signals but are usually limited by <i>p</i>-H<sub>2</sub> supply. This work reports <i>p</i>-H<sub>2</sub>-based SABRE hyperpolarization at <i>p</i>-H<sub>2</sub> pressures of hundreds of bar, far beyond the typical ten bar currently reported in the literature. A recently designed high-pressure setup was utilized to compress <i>p</i>-H<sub>2</sub> gas up to 200 bar. The measurements were conducted using a sapphire high-pressure NMR tube and a 43 MHz benchtop NMR spectrometer. In standard methanol solutions, it could be shown that the signal intensities increased with pressure until they eventually reached a plateau. A polarization of about 2%, equal to a molar polarization of 1.2 mmol L<sup>-1</sup>, could be achieved for the sample with the highest substrate concentration. While the signal plateaued, the H<sub>2</sub> solubility increased linearly with pressure from 1 to 200 bar, indicating that <i>p</i>-H<sub>2</sub> availability is not the limiting factor in signal enhancement beyond a certain pressure, depending on sample composition. Furthermore, the possibility of using liquefied ethane and compressed CO<sub>2</sub> as removable solvents for hyperpolarization was demonstrated. The use of high pressures together with quickly removable organic/non-organic solvents represents an important breakthrough in the field of hyperpolarization, advancing SABRE as a promising tool for materials science, biophysics, and molecular imaging. Spin isomers of hydrogen ; Hyperpolarization (physics) ; Chemistry ; Bar (unit) ; Induced polarization ; Physics ; Hydrogen ; Stereochemistry ; Nuclear magnetic resonance spectroscopy ; Organic chemistry Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Quantum, superfluid, helium dynamics