jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Olga V. Ryzhikova | Kseniya N. Sedenkova | Sergey V. Kositov | В. А. Тафеенко | Yuri K. Grishin | Elena B. Averina
Source: Catalysts (article, 2023-05-03)
Field: Chemistry — Organic Chemistry

Stereoselective Approach to Hydroxyalkyl-1,2,3-triazoles Containing Cyclooctane Core and Their Use for CuAAC Catalysis 1,2,3-Triazoles bearing additional functional groups have found applications as the ligands in catalysis of a broad scope of reactions, synthesis of transition metals complexes for various practicable purposes, and design of metal-based drugs. Triazolyl ligands accelerating CuAAC reactions, such as TBTA and TTTA, are nowadays commonly used in organic synthesis, and the search for novel ligands with a less complicated structure represents an important task. In the present work a series of hydroxyalkyltriazoles, containing a cyclooctane core, were synthesized via cycloaddition of readily available individual diastereomers of azidoalcohols or diazidodiols with phenylacetylene. The obtained hydroxyalkyltriazoles were probed as ligands for CuAAC reactions of benzyl azide with acetylenes, and 1-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]cyclooctanol was demonstrated to act as an effective ligand for these processes. The complex salt of the abovementioned triazole and CuCl2 was readily obtained. According to X-ray diffraction analysis data, the complex contained two molecules of triazole, in which only N1-atoms of the triazole ring acted as coordination centers. Such a molecular structure correlates well with the efficiency of 1-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]cyclooctanol as a ligand in CuAAC reactions: it is able to coordinate copper ions and, at the same time, it forms a sufficiently labile complex to not withdraw copper ions from the catalytic cycle. Cycloaddition ; Chemistry ; Triazole ; Combinatorial chemistry ; Click chemistry ; Ligand (biochemistry) ; Cyclooctane ; Catalysis ; Diastereomer ; Molecule ; Azide ; Stereochemistry ; Organic chemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Synthesis and Biological Evaluation
Authors: Safaa A. Hussein | Gharib Taha | Marwa A. Moghazy
Source: Aswan University Journal of Environmental Studies (article, 2023-09-01)
Field: Materials Science — Materials Chemistry

Comparative Study on Synthesis ZnO Nanoparticles Using Green and Chemical Methods and Its Effect on Crystallite Size and Optical Properties Zinc oxide (ZnO) nanoparticles attract researchers’ attention because of their non-toxicity and multi-potential applications. To synthesize ZnO nanoparticles, various physical, chemical and green methods have been used. In this study, Zinc Oxide nanoparticles were prepared via three different techniques using the zinc nitrate solution as a precursor in a comparative study. The three methods classified Sol-gel and precipitation as chemical methods and environmentally friendly Leidenfrost green synthesis techniques. The resulting samples are characterized by X-ray diffraction analysis (XRD), Fourier Transform Infrared (FTIR) spectroscopy and UV-Visible (UV–Vis) optical absorption. The XRD analysis approves the formation of ZnO nanoparticles for the three methods with the same peaks’ orientation (100), (002), (101), (102), (110), (103) and (112) planes. The crystallite size was determined instrumentally to be 17.2, 27 and 65 nm for Sol-gel, Precipitation and Leidenfrost methods, respectively. The results of XRD analysis approve that the chemical methods give the smallest crystallite size whereas the green one shows the highest crystallinity compared with chemical methods. FTIR spectra peaks showed the characteristic transmittance band of the ZnO nanoparticles. The UV-Visible spectrum showed the band gaps of synthesized samples 3.3, 2.03 and 3.2 eV for Sol-gel, Precipitation, and Leidenfrost methods, respectively. Crystallite ; Nanoparticle ; Materials science ; Nanotechnology ; Chemical engineering ; Metallurgy ZnO doping and properties
Authors: Man Vir Singh | Ajay Tiwari | Yogendra Kumar Sharma | M.S. Chauhan | Muneesh Sethi | Zhanhu Guo
Source: ES Food & Agroforestry (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Synthetic procedures, properties, and applications of thiophene-based azo scaffolds The thiophene nucleus has been established as the potential entity in heterocyclic chemistry's growing chemical world with promising pharmacological activities.Thiophene-based azo dyes compounds synthesized through different routes bear variable magnitudes of various activities such as textile, food, cosmetic, polymer, leather articles, paints, and ink industries numerous potential applications accredited to the azo function.The double bond linkage between two N atoms is widely found as a chief scaffold in a massive library of organic compounds with promising industrial and biological properties.The knowledge of various synthetic pathways and the diverse physicochemical parameters of such compounds draw the special attention of medicinal chemists to produce a combinatorial library.The present review provides a broad view of the synthesis and properties of compounds with thiophene nuclei.Therefore, it is a significant surge in designing novel azo dyes and introducing advanced synthetic routes for their preparation. Thiophene ; Materials science ; Computer science ; Combinatorial chemistry ; Chemistry ; Organic chemistry Nanomaterials for catalytic reactions ; Chemistry and Chemical Engineering
Authors: Chaewon Shin | Jongseo Kim | Seong Huh
Source: Molecules (article, 2023-08-30)
Field: Chemistry — Inorganic Chemistry

Fluorescent and Catalytic Properties of a 2D Lamellar Zn Metal–Organic Framework with sql Network Structure A two-dimensional (2D) lamellar Zn metal-organic framework (Zn-MOF, <b>1</b>) with a fluorescent 1,6-di(pyridin-3-yl)pyrene (3-DPPy) and 1,4-benzenedicarboxylate (BDC<sup>2-</sup>) bridging linkers was prepared and structurally characterized. The chemical formula of <b>1</b> is [Zn(μ-3-DPPy)(μ-BDC)]<sub>n</sub>. The mononuclear Zn(II) ion, acting as a node, is tetrahedrally coordinated with two 3-DPPy and two BDC linkers. The coordination environment of Zn(II) is a distorted tetrahedral geometry. The Zn-MOF is the <b>sql</b> network structure based on topology analysis. The undulated 2D sheets of <b>1</b> tightly pack together to form a lamellar structure. The pyrene moieties are parallelly oriented to each other. The Zn-MOF is not porous, possibly because the mononuclear Zn(II) node did not form cluster-based secondary building units due to the less symmetric 3-DPPy. The steady-state fluorescence measurements indicate that the fluorescence signal of the <b>1</b> is slightly blue-shifted compared to the free 3-DPPy in the solid state. The excimer emission band at 463 nm for crystalline 3-DPPy is shifted to 447 nm for <b>1</b>. The value of 447 nm is also a blue-shift value compared to nonsubstituted pyrene crystals (470 nm). Despite its nonporosity, the surface Lewis acidic sites of <b>1</b> could catalyze the transesterification of esters. Surface defect sites are responsible for this catalytic activity. Fluorescence ; Lamellar structure ; Pyrene ; Chemistry ; Crystallography ; Metal-organic framework ; Catalysis ; Metal ; Topology (electrical circuits) ; Physical chemistry ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Covalent Organic Framework Applications
Authors: Abdulmajeed Abdullah Alayyaf | Assem Barakat | Abdullah Mohammed Al‐Majid | M. Ali | Sammer Yousuf | Matti Haukka | Ayman El‐Faham | Saied M. Soliman | Mohamed S. Nafie
Source: Crystals (article, 2023-10-10)
Field: Chemistry — Organic Chemistry

Cytotoxicity and Apoptosis-Induction in MCF-7 Cells for New Pd(II) Complex Based on s-Triazine Ligand: Synthesis, Single Crystal X-ray Diffraction Analysis and Structural Investigations The synthesis and X-ray structure analysis of the new [PdLCl2]*0.5 CH2Cl2 complex where L is hydrazono-s-triazine di-morpholine derivative, were presented. In the neutral inner sphere of this complex, the organic ligand L is acting as a NN-bidentate chelate via the pyridine and hydrazone N-atoms. The coordination configuration of the Pd(II) is completed by two chloride ions at cis-positions. The tetra-coordinated Pd(II) showed a distorted square planar geometry. The outer sphere comprised half methylene chloride molecule per [PdLCl2] as crystal solvent. The crystal stability is dominated by a number of weak C-H…N, C-H…Cl, and C-H…O non-covalent interactions. Based on Hirshfeld analysis, the H…H, N…H, H…Cl, O…H, Pd…C, and Cl…C intermolecular interactions contributed by 45.2, 9.3, 21.5, 5.8, 2.3, and 3.4%, respectively. DFT studies revealed closed shell characters for the Pd-N and Pd-Cl coordinate bonds. The net charge of Pd is also predicted to be 0.311 e and the amount of electron density transferred from the ligand groups is 1.689 e. The Pd(II) complex exhibited potent cytotoxic activity against MCF-7, HepG2, and A549 cells with IC50 values of 1.18, 4.74, and 5.22 μg/mL, compared to cisplatin with IC50 values of 4.1, 9.7, and 12.3 μg/mL, respectively. Additionally, it exhibited poor cytotoxicity against WISH cells with much higher IC50 values (IC50 = 37.2 μg/mL). Investigating apoptosis-induction, the Pd(II) complex induced apoptotic cell death by an 11-fold change in MCF-7 cells arresting the cell phase at the G0–G1 phase. Accordingly, Pd(II) complex can be developed as a promising anti-breast cancer agent. Chemistry ; Denticity ; Ligand (biochemistry) ; Crystal structure ; Coordination sphere ; Crystallography ; Stereochemistry ; Pyridine ; Methylene ; Medicinal chemistry ; Receptor Synthesis and Characterization of Heterocyclic Compounds ; Metal complexes synthesis and properties ; Synthesis of Tetrazole Derivatives
Authors: Chloé Pascouau | Raphaël Méreau | Étienne Grau | Anne‐Laure Wirotius | Stéphane Carlotti | Henri Cramail | Frédéric Peruch
Source: ACS Applied Polymer Materials (article, 2023-08-01)
Field: Materials Science — Biomaterials

Ring-Opening Copolymerization of α-Hydroxy-γ-butyrolactone and ε-Caprolactone. Toward the Metal-Free Synthesis of Functional Polyesters Organocatalysis has been widely developed over the past decades as an alternative to metal-based catalysis. The actual concerns have also promoted the development of sustainable and degradable polymers. In this context, γ-lactones are an interesting class of monomers that count many bio-based monomers, yielding polyesters that can be readily depolymerized. Also, the use of functional substituted lactones such as the α-hydroxy-γ-butyrolactone (HBL) affords polyesters with pendant groups offering possible postmodification reactions. This article focuses on the ring-opening copolymerization (ROCP) of α-hydroxy-γ-butyrolactone (HBL) and ε-caprolactone (ε-CL) in the presence of phosphazene P4 base (tert-BuP4) as catalyst. The bulk copolymerization at high temperature (80 °C) yielded fast kinetics (5 min) and high monomer conversions (98% for ε-CL; 88% for HBL) and molar masses (14900 g/mol with Đ = 3.8). A kinetics study at 80 °C revealed a partial HBL depolymerization over time. This phenomenon induced changes in the microstructures of the copolymers. Similar high conversions and molar masses could be also achieved at room temperature for 6 h without any depolymerization. Various monomer feed ratios were also evaluated affording copolyesters with up to 31% of incorporated HBL. In addition, DFT calculations with respect to the HBL homopolymerization revealed similar activation energies between different possible reactions, which include ring-opening polymerization, branching, and backbiting reactions. Depolymerization ; Copolymer ; Polymer chemistry ; Monomer ; Polyester ; Phosphazene ; Polymerization ; Ring-opening polymerization ; Branching (polymer chemistry) ; Catalysis ; Chemistry ; Context (archaeology) ; Polymer ; Materials science ; Organic chemistry biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Catalysis for Biomass Conversion
Authors: Liwei Ye | Xiaoyang Liu | Kristen Beckett | Jacob O. Rothbaum | Clarissa Lincoln | Linda J. Broadbelt | Yosi Kratish | Tobin J. Marks
Source: ChemRxiv (preprint, 2023-04-27)
Field: Materials Science — Biomaterials

Catalyst Design to Address Nylon Plastics Recycling Rational tailoring of catalytic systems offers highly desirable transformations targeting the growing environmental challenges associated with plastics pollution. For example, the identification of efficient catalysts to address alarming end-of-life Nylon pollution remains underexplored. Nylon-6 is a non-biodegradable high-performance engineering plastic with centuries of chemical persistence, resulting in millions of tons of waste accumulation. Here we report the rational manipulation of organolanthanide catalyst structure to achieve an exceptionally efficient, solventless, and scalable Nylon-6 depolymerization process, affording monomer ε-caprolactam in ≥99% yield. Specifically, catalyst Cp*₂LaCH(TMS)₂ (Cp* = η₅-C₅Me₅, TMS = SiMe₃) operates at catalyst loadings as low as 0.2 mol% and temperatures as low as 220 °C. For efficient deconstruction of more recalcitrant commodity Nylon-6 end-of-life articles such as fishing nets, car-pets, and clothing, the robust, thermally stable ansa-metallocene catalyst Me₂SiCp’’₂YCH(TMS)₂, (Cp’’ = η₅-C₅Me₄) effects >99% conversion of these items into ε-caprolactam. The collected product can be readily re-polymerized to afford pristine Nylon-6 with higher molecular masses and comparable structural regularity, providing a superior upcycling pathway for end-of-life Nylon plastics. Experimental mechanistic studies reveal intriguing and effective depolymerization pathways, such as catalytic intrachain “unzipping” enabled by the catalyst π-ancillary ligand steric constraints. Effective interchain “hopping” mechanisms, as well as chain-end deactivation are also demonstrated and supported by DFT analyses. Depolymerization ; Catalysis ; Caprolactam ; Materials science ; Compatibilization ; Rational design ; Monomer ; Polymer science ; Steric effects ; Oligomer ; Environmental pollution ; Nylon 6 ; Polymerization ; Chemical engineering ; Yield (engineering) ; Polymer ; Organic chemistry ; Polymer chemistry ; Chemistry ; Nanotechnology ; Copolymer ; Composite material ; Environmental science ; Engineering biodegradable polymer synthesis and properties ; Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis
Authors: Hridoy Jyoti Bora | Reetesh Borpatra Gohain | Pranjal Barman | Subir Biswas | Neelotpal Sen Sarma | Anamika Kalita
Source: ACS Omega (article, 2023-09-22)
Field: Materials Science — Materials Chemistry

Assessing CO<sub>2</sub> Adsorption Behavior onto Free-Standing, Flexible Organic Framework-PVDF Composite Membrane: An Empirical Modeling and Validation of an Experimental Data Set Covalent organic framework (COF) materials have greatly expanded their range in a variety of applications since the cognitive goal of a highly organized and durable adsorbent is quite rational. The characteristics of a conjugated organic framework are combined with an industrially relevant polymer to produce a composite membrane optimized for selectively adsorbing carbon dioxide (CO<sub>2</sub>) gas across a wide temperature range. Additionally, treatment of the composite membrane with cold atmospheric plasma (CAP) that specifically enhanced the parent membrane's surface area by 36% is established. Following CAP treatment, the membrane accelerates the CO<sub>2</sub> uptake by as much as 66%. This is primarily due to a Lewis acid-base interaction between the electron-deficient carbon atom of CO<sub>2</sub> and the newly acquired functionalities on the COFs@PVDF membrane's surface. In particular, the C-N bonds, which appear to be a higher electron density site, play a key role in this interaction. Moreover, the empirical model proposed here has confirmed CO<sub>2</sub> adsorption phenomena in the COF@PVDF composite membrane, which closely matches the findings from the experimental data set under designated operating conditions. As a result, the current study may pave the way for future design work as well as refine the covalent framework polymer composite membrane's features, revealing a more sophisticated approach to addressing CO<sub>2</sub> capture problems. Membrane ; Adsorption ; Composite number ; Covalent bond ; Polymer ; Chemical engineering ; Materials science ; Covalent organic framework ; Nanotechnology ; Chemistry ; Composite material ; Organic chemistry ; Engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: Chun‐Xia Zhang | Rongrong Liu | Xueping Kong | Hongwei Li | Dahai Yu | Xuexun Fang | Lixin Wu | Yuqing Wu
Source: International Journal of Molecular Sciences (article, 2023-05-16)
Field: Materials Science — Materials Chemistry

Adaptive Responses of a Peroxidase-like Polyoxometalate-Based Tri-Assembly to Bacterial Microenvironment (BME) Significantly Improved the Anti-Bacterial Effects The present study presents the tertiary assembly of a POM, peptide, and biogenic amine, which is a concept to construct new hybrid bio-inorganic materials for antibacterial applications and will help to promote the development of antivirus agents in the future. To achieve this, a Eu-containing polyoxometalate (EuW<sub>10</sub>) was first co-assembled with a biogenic amine of spermine (Spm), which improved both the luminescence and antibacterial effect of EuW<sub>10</sub>. Further introduction of a basic peptide from HPV E6, GL-22, induced more extensive enhancements, both of them being attributed to the cooperation and synergistic effects between the constituents, particularly the adaptive responses of assembly to the bacterial microenvironment (BME). Further intrinsic mechanism investigations revealed in detail that the encapsulation of EuW<sub>10</sub> in Spm and further GL-22 enhanced the uptake abilities of EuW<sub>10</sub> in bacteria, which further improved the ROS generation in BME via the abundant H<sub>2</sub>O<sub>2</sub> involved there and significantly promoted the antibacterial effects. Polyoxometalate ; Antibacterial peptide ; Chemistry ; Amine gas treating ; Peptide ; Bacteria ; Antibacterial activity ; Peroxidase ; Combinatorial chemistry ; Biochemistry ; Nanotechnology ; Biophysics ; Biology ; Organic chemistry ; Materials science ; Enzyme ; Catalysis Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Sulfur-Based Synthesis Techniques
Authors: Mário R. C. Soromenho | Carlos A. M. Afonso | José M. S. S. Esperança
Source: International Journal of Molecular Sciences (article, 2023-02-09)
Field: Materials Science — Materials Chemistry

Diarylethene-Based Ionic Liquids: Synthesis and Photo-Driven Solution Properties In this work, the design and synthesis of a series of photochromic gemini diarylethene-based ionic liquids (GDILs) with different cationic motifs is reported. Several synthetic pathways were optimized for the formation of cationic GDILs with chloride as the counterion. The different cationic motifs were achieved through the <i>N</i>-alkylation of the photochromic organic core unit with different tertiary amines, including different aromatic amines such as imidazole derivatives and pyridinium, and other non-aromatic amines. These novel salts present surprising water solubility with unexplored photochromic features that broaden their known applications. The covalent attachment of the different side groups dictates their water solubility and differences upon photocyclization. The physicochemical properties of GDILs in aqueous and in imidazolium-based ionic liquid (IL) solutions were investigated. Upon irradiation with ultraviolet (UV) light, we have observed changes in the physico-chemical properties of distinct solutions containing these GDILs, at very low concentrations. More specifically, in aqueous solution, the overall conductivity increased with the time of UV photoirradiation. In contrast, in IL solution, these photoinducible changes are dependent on the type of ionic liquid used. These compounds can improve non-ionic and ionic liquids' solutions since we can change their properties, such as conductivity, viscosity or ionicity, only by UV photoirradiation. The electronic and conformational changes associated with these innovative stimuli GDILs may open new opportunities for their use as photoswitchable materials. Photochromism ; Ionic liquid ; Chemistry ; Diarylethene ; Aqueous solution ; Cationic polymerization ; Pyridinium ; Ionic bonding ; Solubility ; Imidazole ; Alkyl ; Counterion ; Chloride ; Photochemistry ; Organic chemistry ; Inorganic chemistry ; Ion ; Catalysis Photochromic and Fluorescence Chemistry ; Synthesis of Indole Derivatives ; Oxidative Organic Chemistry Reactions
Authors: Noriyuki Uchida
Source: Polymer Journal (review, 2023-05-09)
Field: Materials Science — Biomaterials

Design of supramolecular nanosheets for drug delivery applications Supramolecular chemistry ; Nanotechnology ; Drug delivery ; Supramolecular assembly ; Materials science ; Chemistry ; Organic chemistry ; Molecule Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: Karolis Norinkevicius | Jeppe Madsen | Line Elmstrøm Christiansen | Sebastián Meier | Andreas Hörner | Radosław Górecki | Torsten Høybye Bak Regueira | Anders Egede Daugaard
Source: Polymer Chemistry (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Synthesis of poly(ethylene glycol)-<i>co</i>-poly(caprolactone) di- and triblock copolymers and effect of architecture, dispersity and end-functionalisation on their aqueous self-assembly Poly(ethylene glycol)- block -polycaprolactone copolymers with different architectures, dispersities and end-groups were prepared and found to form a variety of self-assembled structures in water. Copolymer ; Ethylene glycol ; Dispersity ; Polymer chemistry ; Aqueous solution ; Caprolactone ; Self-assembly ; Ethylene ; Chemistry ; Materials science ; Organic chemistry ; Polymer ; Catalysis Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties ; Surfactants and Colloidal Systems
Authors: Muhammad Rehan Khan | Elena Torrieri | Florent Allais | Sami Fadlallah
Source: Trends in Food Science & Technology (article, 2023-11-13)
Field: Materials Science — Biomaterials

Can synthetic biology really empower microbial biopolymers as efficient food contact materials? Synthetic biology ; Biopolymer ; Biochemical engineering ; Nanotechnology ; Synthetic polymer ; Leverage (statistics) ; Biotechnology ; Biology ; Computer science ; Polymer ; Engineering ; Computational biology ; Materials science ; Artificial intelligence biodegradable polymer synthesis and properties ; Microbial Metabolic Engineering and Bioproduction