jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nitumani Das | Ashakiran Maibam | Hongryeol Yun | Bishal Boro | Chang Seop Hong | Ravichandar Babarao | John Mondal
Source: Inorganic Chemistry (article, 2024-10-09)
Field: Materials Science — Materials Chemistry

Revving Up a Designed Copper Catecholate Porous Organic Polymer for Its Potent Ethylene Adsorption than Ethane The potential to produce high-purity C<sub>2</sub>H<sub>4</sub> has made ethylene-selective adsorbents for ethane (C<sub>2</sub>H<sub>6</sub>)/ethylene (C<sub>2</sub>H<sub>4</sub>) gas mixture separation appealing as viable substitutes for traditional cryogenic distillation. In this aspect, porous organic polymers (POPs) are anticipated to become the next-generation potential adsorbent due to their easily customizable functions and functional sites suitable for gas separation. This article reports the selective C<sub>2</sub>H<sub>4</sub> adsorption over C<sub>2</sub>H<sub>6</sub> using microporous copper(I)-coordinated POP (<b>Cu@Di-POP</b>) via fine-tuning of the π complexation and pore size. The specially designed adsorbent has the ideal pore size and coordinated Cu(I) ions to form π-complexation with C<sub>2</sub>H<sub>4</sub> molecules, which enabled it to adsorb C<sub>2</sub>H<sub>4</sub> (at 1 bar, 24.9, 18.9, and 13.4 cm<sup>3</sup> g<sup>-1</sup> at 273, 298, and 323 K, respectively) while significantly reducing C<sub>2</sub>H<sub>6</sub> adsorption (at 1 bar, 16.9, 12.7, and 8.8 cm<sup>3</sup> g<sup>-1</sup> at 273, 298, and 323 K, respectively). At 1 bar, <b>Cu@Di-POP</b> exhibited IAST selectivities of 6.09, 5.60, and 4.13 for C<sub>2</sub>H<sub>4</sub>/C<sub>2</sub>H<sub>6</sub> at 273, 298, and 323 K, respectively, suggesting its C<sub>2</sub>H<sub>4</sub> selective behavior, which was further confirmed from the experimental breakthrough measurement. Furthermore, the computational studies carried out with density functional theory highlighted an enhanced charge distribution leading to dπ-pπ conjugation between C<sub>2</sub>H<sub>4</sub> π-electrons and Cu d-electrons, thereby showing a relatively higher interaction energy of -37.23 kcal/mol with C<sub>2</sub>H<sub>4</sub> as compared to -16.06 kcal/mol with C<sub>2</sub>H<sub>6</sub> gas molecules. Chemistry ; Copper ; Adsorption ; Ethylene ; Porosity ; Polymer ; Chemical engineering ; Polymer chemistry ; Ethylene diamine ; Organic chemistry ; Nuclear chemistry ; Catalysis Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science
Authors: Arijana Ramšak | Martin Gazvoda | Igor Plazl | Rok Ambrožič
Source: Frontiers in Chemical Engineering (article, 2024-07-16)
Field: Chemistry — Organic Chemistry

Cu-alginate hydrogels in microfluidic systems: a sustainable catalytic approach for click chemistry This work explores the innovative use of copper-alginate (Cu-alginate) hydrogels within microfluidic systems to catalyze dipolar cycloaddition reactions, emphasizing green chemistry principles and process intensification. Utilizing naturally occurring biopolymers, such as alginates, provides an environmentally friendly alternative to conventional catalyst supports due to their biocompatibility, biodegradability, and effective metal ion immobilization capabilities. The integration of these biopolymer-based catalysts into microfluidic devices allows for precise control over reaction conditions, leading to enhanced reaction kinetics and mass transfer efficiencies. Our results demonstrate that Cu-alginate hydrogels effectively catalyze the formation of 1,4-disubstituted 1,2,3-triazoles through [3 + 2] dipolar cycloaddition reactions with high regioselectivity and conversion. The microfluidic setup ensures rapid and efficient synthesis, surpassing traditional batch reaction methods in both reaction rate and environmental impact by reducing solvent usage and waste generation. Furthermore, the use of microfluidics contributes to the reproducibility and scalability of the synthesis process, important for industrial applications. The model-based design and its simulations have been employed to further understand and optimize the reaction system. Diffusion through the gel layer and catalytic reaction kinetics estimated from experimental data were included in the model, providing a theoretical foundation for a comprehensive process evaluation. This study not only advances the field of sustainable catalysis by demonstrating the practical utility of biopolymer-supported catalysts in microfluidic systems, but also sets the stage for further research into biopolymer applications in complex chemical syntheses. Biopolymer ; Self-healing hydrogels ; Microfluidics ; Click chemistry ; Nanotechnology ; Catalysis ; Chemistry ; Chemical reaction engineering ; Biocompatibility ; Chemical engineering ; Materials science ; Combinatorial chemistry ; Organic chemistry ; Polymer Click Chemistry and Applications ; Innovative Microfluidic and Catalytic Techniques Innovation ; Nanomaterials for catalytic reactions
Authors: M. AlEnezi | Bader Alarbeed | Yousef Alqaheem
Source: Chemical Problems (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

METAL HYDRIDES AND METAL-ORGANIC FRAMEWORKS FOR HYDROGEN STORAGE IN AUTOMOTIVE APPLICATIONS: A REVIEW Hydrogen is an attractive automotive fuel because it is carbon-free, abundantly available from water, and has an exceptional mass-energy density. Hydrogen storage has become a trendy topic in recent years with its ability to design low-cost, lightweight materials that can reversibly and rapidly store hydrogen near ambient conditions. Various materials-based systems, such as metal hydrides and metal-organic frameworks (MOFs), have been introduced. This paper discusses and compares each material in terms of hydrogen storage capacity, kinetics, and viability. Different types of metal hydrides, such as magnesium hydrides, complex hydrides, and intermetallic-compounds hydrides, are considered. Furthermore, promising MOFs materials such as zinc- and copper-based MOFs are mentioned. The paper also compares the materials in terms of storage cost, which is rarely discussed in the literature. Results show that metal hydrides require severe pressures and temperatures to achieve optimum storage capacity, which is difficult to obtain and maintain. On the other hand, MOFs have some advantages, such as high surface area, high pore volume, as well as rich open metal sites. However, these properties being offered via MOFs have a limitation of low hydrogen uptake at ambient temperatures for hydrogen storage. This limitation is overcome by designing MOFs with unsaturated open metal sites. Future research is needed to optimize metal hydrides and MOFs to perform better under normal operating conditions to meet the recommendations of the United States Department of Energy. Hydrogen storage ; Hydrogen ; Materials science ; Energy storage ; Metal-organic framework ; Metal ; Intermetallic ; Nanotechnology ; Chemical engineering ; Metallurgy ; Chemistry ; Organic chemistry ; Thermodynamics ; Engineering Hydrogen Storage and Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Ammonia Synthesis and Nitrogen Reduction
Authors: Chengkai Li | Guoqiang Fan | Gang Zheng | Rong Gao | Li Liu
Source: Polymers (review, 2024-09-25)
Field: Chemistry — Organic Chemistry

Recent Advances in Propylene-Based Elastomers Polymerized by Homogeneous Catalysts Propylene-based elastomers (PBEs) have received widespread attention and research in recent years due to their structural diversity and excellent properties, and are also an important area for leading chemical companies to compete for layout, but efficient synthesis of PBEs remains challenging. In this paper, we review the development of PBEs and categorize them into three types, grounded in their unique chain structures, including homopolymer propylene-based elastomers (hPBEs), random copolymer propylene-based elastomers (rPBEs), and block copolymer propylene-based elastomers (bPBEs). The successful synthesis of these diverse PBEs is largely credited to the relentless innovative advancements in homogeneous catalysts (metallocene catalysts, constrained geometry catalysts, and non-metallocene catalysts). Consequently, we summarize the catalytic performance of various homogeneous catalysts employed in PBE synthesis and delve into their effect on molecular weight, molecular weight distribution, and chain structures of the resulting PBEs. In the end, based on the current academic research and industrialization status of PBEs, an outlook on potential future research directions for PBEs is provided. Elastomer ; Materials science ; Metallocene ; Homogeneous ; Catalysis ; Copolymer ; Polymer science ; Polymerization ; Composite material ; Polymer ; Chemical engineering ; Organic chemistry ; Thermodynamics ; Physics ; Chemistry ; Engineering Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis ; Polyoxometalates: Synthesis and Applications
Authors: Mirna Mandarić | Edi Topić | Dominique Agustin | Jana Pisk | Višnja Vrdoljak
Source: International Journal of Molecular Sciences (article, 2024-01-25)
Field: Chemistry — Inorganic Chemistry

Preparative and Catalytic Properties of MoVI Mononuclear and Metallosupramolecular Coordination Assemblies Bearing Hydrazonato Ligands A series of polynuclear, dinuclear, and mononuclear Mo(VI) complexes were synthesized with the hydrazonato ligands derived from 5-methoxysalicylaldehyde and the corresponding hydrazides (isonicotinic hydrazide (H<sub>2</sub>L<sup>1</sup>), nicotinic hydrazide (H<sub>2</sub>L<sup>2</sup>), 2-aminobenzhydrazide (H<sub>2</sub>L<sup>3</sup>), or 4-aminobenzhydrazide (H<sub>2</sub>L<sup>4</sup>)). The metallosupramolecular compounds obtained from non-coordinating solvents, [MoO<sub>2</sub>(L<sup>1,2</sup>)]<i><sub>n</sub></i> (<b>1</b> and <b>2</b>) and [MoO<sub>2</sub>(L<sup>3,4</sup>)]<sub>2</sub> (<b>3</b> and <b>4</b>), formed infinite structures and metallacycles, respectively. By blocking two coordination sites with cis-dioxo ligands, the molybdenum centers have three coordination sites occupied by the <i>ONO</i> donor atoms from the rigid hydrazone ligands and one by the N atom of pyridyl or amine-functionalized ligand subcomponents from the neighboring Mo building units. The reaction in methanol afforded the mononuclear analogs [MoO<sub>2</sub>(L<sup>1-4</sup>)(MeOH)] (<b>1a</b>-<b>4a</b>) with additional monodentate MeOH ligands. All isolated complexes were tested as catalysts for cyclooctene epoxidation using <i>tert</i>-butyl hydroperoxide (TBHP) as an oxidant in water. The impact of the structure and ligand lability on the catalytic efficiency in homogeneous cyclooctene epoxidation was elucidated based on theoretical considerations. Thus, dinuclear assemblies exhibited better catalytic activity than mononuclear or polynuclear complexes. Catalysis ; Chemistry ; Bearing (navigation) ; Combinatorial chemistry ; Biochemistry ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Metal complexes synthesis and properties ; Organometallic Compounds Synthesis and Characterization
Authors: Yuezhou Liu | Shu Zeng | Xiaokai He | Yang Wu | Yan Liu | Yinglei Wang
Source: Molecules (article, 2024-12-10)
Field: Chemistry — Inorganic Chemistry

Adsorption and Removal of 2,4,6-Trinitrotoluene by a Glycoluril-Derived Molecular-Clip-Based Supramolecular Organic Framework A glycoluril-derived molecular-clip-based supramolecular organic framework (clip-SOF) with intrinsic porosity was prepared. The clip-SOF was used for the adsorption and removal of 2,4,6-trinitrotoluene (TNT) driven by noncovalent interactions. The efficiency of TNT removal by clip-SOFs is up to 88.5% in adsorption equilibrium, and the TNT adsorption capacity of clip-SOFs is about 40.2 mg/g at 25.0 °C. Clip-SOFs have good reusability, exhibiting almost no loss in performance in ten consecutive recycling tests. This work not only provides a new method for adsorbing energetic materials, but also promotes the application of supramolecular hosts in crystal engineering. Supramolecular chemistry ; Adsorption ; Trinitrotoluene ; Reusability ; Chemistry ; Chemical engineering ; Nanotechnology ; Organic chemistry ; Materials science ; Molecule ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Luminescence and Fluorescent Materials
Authors: Zhao-Hua Chen | Shi‐Wei Yu | Wenjin Xu | Miao-Xin Li | Yong Zeng | Si-Wei Deng | Jian‐Yun Lin | Zhao‐Yang Wang
Source: Organics (article, 2024-04-02)
Field: Materials Science — Materials Chemistry

Synthesis of Novel Trisubstituted Olefin-Type Probe Molecules Containing N-Heterocycles and Their Application in Detection of Malononitrile Recently, the construction of the trisubstituted olefin-type probe molecules has elicited the attention of many researchers. However, the synthesis of the trisubstituted olefin-type probes containing two N-heterocycles simultaneously has been rarely reported. In this study, starting from the inexpensive mucobromic acid 1 and N-heterocyclic compound 2, we first utilized a simple one-step reaction to synthesize a series of trisubstituted olefin-type compounds 3 simultaneously bearing with the structure of two N-heterocyclic rings in the absence of transition metal catalysts with a yield of 62–86%. The optimal reaction conditions were systematically explored, and the structure of the obtained compounds 3 were well characterized with 1H NMR, 13C NMR, X-ray single-crystal and HR-MS. The preliminary observation showed that, in the presence of base, mucobromic acid 1 reacts as its ring-opening structure, and the successive nucleophilic substitution reaction and Michael addition reaction can generate the target product 3. Considering that the aldehyde group in the molecular structure of the trisubstituted olefin-type compounds 3 may react with malononitrile, we carried out some relevant investigations so as to realize the visual detection of malononitrile. Interestingly, among the products, compounds 3a–3c can be prepared in portable test strips through a simple process and used to achieve the naked-eye detection of malononitrile in environmental systems as designed. Malononitrile ; Olefin fiber ; Chemistry ; Yield (engineering) ; Combinatorial chemistry ; Aldehyde ; Ring (chemistry) ; Molecule ; Nucleophilic substitution ; Proton NMR ; Organic chemistry ; Catalysis ; Materials science Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Conducting polymers and applications
Authors: Martyna Sokołowska | Moein Zarei | Mirosława El Fray
Source: Polymers in Medicine (article, 2024-03-27)
Field: Materials Science — Biomaterials

Enzymatic synthesis of furan-based copolymers: Material characterization and potential for biomedical applications This study significantly advances our understanding of sustainable polyesters with versatile processing capabilities. The successful electrospinning highlights its potential as a biodegradable scaffold for medical engineering, supported by biocompatibility and sufficient mechanical properties. It opens new opportunities for sustainable materials in critical biomedical industries, including tissue engineering. Biocompatibility ; Polyester ; Materials science ; Copolymer ; Biodegradation ; Nanofiber ; Electrospinning ; Nanotechnology ; Environmentally friendly ; Chemical engineering ; Polymer ; Organic chemistry ; Composite material ; Chemistry Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Supercapacitor Materials and Fabrication
Authors: Juan S. Serrano‐García | Marco A. García‐Eleno | Antonino Arenaza‐Corona | Ernesto Rufino‐Felipe | Hugo Valdés | Simón Hernández‐Ortega | David Morales‐Morales
Source: Dalton Transactions (article, 2024-11-14)
Field: Chemistry — Organic Chemistry

Simple and easy functionalization of <i>para</i>-hydroxy POCOP-M (M = Ni(<scp>ii</scp>), Pd(<scp>ii</scp>)) pincer complexes: synthesis of multimetallic species A facile and efficient method for synthesizing mono- and bi-metallic pincer complexes (3-Ni/Ni and 3-Ni/Pd) has been developed. The procedure involves a 1 : 1 stoichiometric reaction of a <i>para</i>-hydroxy POCOP pincer complex with cyanuric chloride in the presence of [NaB(OMe)<sub>4</sub>], which selectively affords the mono-substituted pincer complexes (2-Ni and 2-Pd). These complexes are then further reacted with another equivalent of the <i>para</i>-hydroxy POCOP pincer complex to produce the desired multimetallic species (3-Ni/Ni and 3-Ni/Pd). The complexes can be easily isolated in moderate to good yields using chromatographic column purification. This straightforward synthesis procedure offers an attractive option for the preparation of multimetallic complexes. Furthermore, the molecular structures of complexes 2-Ni, 2-Pd, 3-Ni/Pd and 3-Ni/S were determined. The crystal packing of the structures was stabilized by various interactions including C-H⋯X (X = N, Cl, and F), π⋯π, and C-F⋯F interactions, contributing to their unique topologies. While 2-Ni and 2-Pd complexes exhibit similar molecular structures, they display distinct arrangements in their crystalline packing, such as monomeric chains in 1D arrangement along the <i>c</i>-axis for 2-Ni, and a symmetric dimeric species creating a 2D arrangement in the direction of the <i>bc</i>-axes for 2-Pd. The latter was corroborated by Hirshfeld surface analysis and 2D dimensional fingerprint plots of each crystal structure. Pincer movement ; Stoichiometry ; Combinatorial chemistry ; Surface modification ; Chemistry ; Metal ; Polymer chemistry ; Catalysis ; Organic chemistry ; Physical chemistry Organometallic Complex Synthesis and Catalysis ; Magnetism in coordination complexes ; Metal complexes synthesis and properties
Authors: Jasneet Kaur | Sukhmeet Kaur | Kirandeep Kaur
Source: ChemistrySelect (article, 2024-03-06)
Field: Chemistry — Organic Chemistry

Aldol Insights: The Route to Chiral Synthesis of 3‐Substituted 3‐Hydroxy‐2‐Oxindoles Abstract This research article explores the recent advancements in the enantioselective synthesis of 3‐substituted‐3‐hydroxyoxindoles, vital intermediates in drug development. Utilizing various catalysts, including prolinamides, peptides, and metal‐catalyzed reactions, the study showcases the evolution of asymmetric aldol reactions over the past 6–7 years. Notable innovations include eco‐friendly approaches, such as on‐water catalysis, and the strategic use of chiral thiourea catalysts. Emphasizing the intricate relationship between molecular structure and biological activity, the review provides valuable insights into the current state of asymmetric synthesis and foreshadows future possibilities in tailored molecular design for medicinal applications. Aldol reaction ; Chemistry ; Aldol condensation ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Catalysis Asymmetric Synthesis and Catalysis ; Chemical synthesis and alkaloids ; Axial and Atropisomeric Chirality Synthesis
Authors: Izuru Miyazaki | Yumi Masuoka | Keiichiro Oh‐ishi | Norihiko Setoyama | Mitsutaro Umehara
Source: Journal of Materials Chemistry A (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

High-throughput screening and characterization of novel zeolitic imidazolate framework gels High-throughput screening and subsequent batch synthesis identified and characterized novel zeolitic imidazolate frameworks gels. Zeolitic imidazolate framework ; Throughput ; Characterization (materials science) ; Imidazolate ; High-throughput screening ; Chemistry ; Nanotechnology ; Materials science ; Computer science ; Adsorption ; Metal-organic framework ; Organic chemistry ; Biochemistry Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Branden Joshua Damus | Nzube Ruth Amaeze | Eunsoo Yoo | Gagandeep Kaur
Source: Polymers (review, 2024-09-29)
Field: Materials Science — Biomaterials

Ethoxy Acetalated Dextran-Based Biomaterials for Therapeutic Applications A novel class of pH-responsive polymers, acetalated dextran, has emerged in the field of biomaterials. These versatile materials are derived from dextran through a simple acetalation reaction, allowing for the creation of polymers with a tunable release profile which allows the controlled release of encapsulated therapeutics in response to acidic environments. Despite their recent introduction, acetalated dextran has rapidly garnered significant interest due to its potential for various therapeutic applications. This review delves specifically into the recent advancements of ethoxy acetalated dextran or Ace-DEX, a particular acetalated dextran with a distinct advantage: its degradation products (acetone and ethanol) are less toxic compared to other variants that produce methanol. The focus of this review is the diverse range of biomedical applications currently being explored for Ace-DEX-based scaffolds. Finally, this review concludes by addressing the existing challenges associated with Ace-DEX and outlining potential future research directions within this promising field. Dextran ; Nanotechnology ; Materials science ; Polymer ; Chemistry ; Biochemical engineering ; Organic chemistry ; Engineering Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization
Authors: Irena Bąk-Sypień | Tomasz Pawlak | Piotr Paluch | Aneta Wróblewska | Rafał Dolot | A Pawłowicz | Małgorzata Szczesio | Ewelina Wielgus | Sławomir Kaźmierski | Marcin Górecki | Róża Pawłowska | Arkadiusz Chworoś | Marek J. Potrzebowski
Source: Scientific Reports (article, 2024-06-04)
Field: Materials Science — Materials Chemistry

Influence of heterochirality on the structure, dynamics, biological properties of cyclic(PFPF) tetrapeptides obtained by solvent-free ball mill mechanosynthesis Cyclic tetrapeptides c(Pro-Phe-Pro-Phe) obtained by the mechanosynthetic method using a ball mill were isolated in a pure stereochemical form as a homochiral system (all L-amino acids, sample A) and as a heterochiral system with D configuration at one of the stereogenic centers of Phe (sample B). The structure and stereochemistry of both samples were determined by X-ray diffraction studies of single crystals. In DMSO and acetonitrile, sample A exists as an equimolar mixture of two conformers, while only one is monitored for sample B. The conformational space and energetic preferences for possible conformers were calculated using DFT methods. The distinctly different conformational flexibility of the two samples was experimentally proven by Variable Temperature (VT) and 2D EXSY NMR measurements. Both samples were docked to histone deacetylase HDAC8. Cytotoxic studies proved that none of the tested cyclic peptide is toxic. Conformational isomerism ; Chemistry ; Stereocenter ; Acetonitrile ; Stereochemistry ; Molecular dynamics ; Crystallography ; Mechanosynthesis ; Ball mill ; Computational chemistry ; Organic chemistry ; Molecule ; Materials science Enzyme Structure and Function ; Chemical Synthesis and Analysis ; Protein Structure and Dynamics