jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mason D. Hart | John J. Meyers | Zachary A. Wood | Toshinori Nakakita | Jason C. Applegate | Nathan R. Erickson | Nikolay Gerasimchuk | Mikhail V. Barybin
Source: Molecules (article, 2021-02-12)
Field: Chemistry — Organic Chemistry

Tuning π-Acceptor/σ-Donor Ratio of the 2-Isocyanoazulene Ligand: Non-Fluorinated Rival of Pentafluorophenyl Isocyanide and Trifluorovinyl Isocyanide Discovered Isocyanoazulenes (CNAz) constitute a relatively new class of isocyanoarenes that offers rich structural and electronic diversification of the organic isocyanide ligand platform. This article considers a series of 2-isocyano-1,3-X<sub>2</sub>-azulene ligands (X = H, Me, CO<sub>2</sub>Et, Br, and CN) and the corresponding zero-valent complexes thereof, [(OC)<sub>5</sub>Cr(2-isocyano-1,3-X<sub>2</sub>-azulene)]. Air- and thermally stable, X-ray structurally characterized 2-isocyano-1,3-dimethylazulene may be viewed as a non-benzenoid aromatic congener of 2,6-dimethyphenyl isocyanide (2,6-xylyl isocyanide), a longtime "workhorse" aryl isocyanide ligand in coordination chemistry. Single crystal X-ray crystallographic {Cr-CNAz bond distances}, cyclic voltametric {<i>E<sub>1/2</sub></i>(Cr<sup>0/1+</sup>)}, <sup>13</sup>C NMR {δ(<sup>13</sup>CN), δ(<sup>13</sup>CO)}, UV-vis {dπ(Cr) → pπ*(CNAz) Metal-to-Ligand Charge Transfer}, and FTIR {ν<sub>N</sub><sub>≡</sub><sub>C</sub>, ν<sub>C</sub><sub>≡</sub><sub>O</sub>, k<sub>C</sub><sub>≡</sub><sub>O</sub>} analyses of the [(OC)<sub>5</sub>Cr(2-isocyano-1,3-X<sub>2</sub>-azulene)] complexes provided a multifaceted, quantitative assessment of the π-acceptor/σ-donor characteristics of the above five 2-isocyanoazulenes. In particular, the following inverse linear relationships were documented: δ(<sup>13</sup>CO<sub>trans</sub>) vs. δ(<sup>13</sup>CN), δ(<sup>13</sup>CO<sub>cis</sub>) vs. δ(<sup>13</sup>CN), and δ(<sup>13</sup>CO<sub>trans</sub>) vs. k<sub>C</sub><sub>≡</sub><sub>O,trans</sub> force constant. Remarkably, the <i>net</i> electron withdrawing capability of the 2-isocyano-1,3-dicyanoazulene ligand rivals those of perfluorinated isocyanides CNC<sub>6</sub>F<sub>5</sub> and CNC<sub>2</sub>F<sub>3</sub>. Isocyanide ; Chemistry ; Azulene ; Ligand (biochemistry) ; Aryl ; Acceptor ; Stereochemistry ; Medicinal chemistry ; Crystallography ; Photochemistry ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Porphyrin and Phthalocyanine Chemistry ; Organic Chemistry Cycloaddition Reactions
Authors: S. K. Arora | Mamta Latwal | Kanchan Deoli Bahukhandi | Deepak Kumar | T. Vemulapalli | S. Egutoori | N.A. Siddiqui
Source: Nature Environment and Pollution Technology (review, 2021-06-01)
Field: Chemistry — Organic Chemistry

Greener Approach to Metallic Nanoparticles: A Review Nanoscale based materials are gaining more attention due to their unique physical, chemical and thermodynamic properties. Nowadays the "Green" nanoparticle synthesis has attracted more attention as it is using environmentally acceptable solvent systems which act as eco-friendly reducing and capping agents. This review focuses on a detailed analysis of the bio-production of metal nano-particles by a biological agent, the various factors affecting the morphology, size, and yield of metal nanoparticles, the role of plant metabolites, and the experimental procedure in the synthesis of nanoparticles. This review also gives a platform for the role of natural plant biomolecules involved in the bio-reduction of metal salts during the nanoparticle synthesis, interaction of nanoparticles with various biomolecules, biological application and future directions are discussed as a step towards making a pollution-free environment. Nanoparticle ; Nanotechnology ; Metal ; Engineering ; Materials science ; Metallurgy Nanomaterials for catalytic reactions ; Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Nikoletta Harsági | Csilla Bertha | Nóra Zsuzsa Kiss | Réka Henyecz | Petra Regina Varga | Péter Ábrányi‐Balogh | László Drahos | György Keglevich
Source: Current Organic Chemistry (article, 2021-02-15)
Field: Chemistry — Organic Chemistry

Alcoholysis Versus Fission of the Ester Group During the Reaction of Dialkyl Phenylphosphonates in the Presence of Ionic Liquids In the microwave-assisted alcoholysis of dialkyl phenylphosphonates performed in the presence of suitable ionic liquids, such as [bmim][BF&lt;sub&gt;4&lt;/sub&gt;] or [bmim][PF&lt;sub&gt;6&lt;/sub&gt;], affording the phosphonate with mixed alkoxy groups and the fully transesterified product, the fission of the phosphonate function to the ester-acid or diacid moiety was inevitable. Moreover, in the presence of [emim][HSO&lt;sub&gt;4&lt;/sub&gt;], the reaction could be performed to afford the phosphonic esteracid with a selectivity of 66% and the diacid with a selectivity of 97%. The ester-acids provided by the new protocol may be valuable intermediates. Chemistry ; Phosphonate ; Ionic liquid ; Moiety ; Selectivity ; Medicinal chemistry ; Alkoxy group ; Organic chemistry ; Catalysis ; Alkyl Organophosphorus compounds synthesis ; Chemical Synthesis and Reactions ; Sulfur-Based Synthesis Techniques
Authors: Marco Beaumont | Caio G. Otoni | Bruno D. Mattos | Tetyana V. Koso | Roozbeh Abidnejad | Bin Zhao | Anett Kondor | Alistair W. T. King | Orlando J. Rojas
Source: ChemRxiv (preprint, 2021-04-13)
Field: Materials Science — Biomaterials

Regioselective and Water-Promoted Surface Esterification of Never-Dried Cellulose Fibers Towards Nanofibers with Adjustable Surface Energy A new regioselective route is introduced for surface modification of biological colloids in the presence of water. Taking the case of cellulose nanofibers (CNFs), we demonstrate a site-specific (93% selective) reaction between the primary surface hydroxyl groups (C6-OH) of cellulose and acyl imidazoles. CNFs bearing C6-acetyl and C6-iso-butyl groups, with a degree of substitution up to 1 mmol·g–1 were yielded upon surface esterification, affording nanofibers of adjustable surface energy. The morphological and structural features of the nanofibers remained largely unaffected, but the regioselective surface reactions enabled tailoring of interfacial interactions, as demonstrated in oil/water Pickering emulsions. Our method precludes the need for drying or solvent exchange to organic solvents for surface esterifications, which are otherwise demanded in the fabrication of esterified colloids and polysaccharides and can be potentially implemented into reactive extrusion and compounding of high-solid content colloids. The proposed acylation is expected to open new and sustainable approaches that benefit from the presence of water and the high selectivity. Regioselectivity ; Nanofiber ; Cellulose ; Surface modification ; Chemical engineering ; Colloid ; Acylation ; Chemistry ; Organic chemistry ; Surface energy ; Solvent ; Compounding ; Polymer chemistry ; Materials science ; Catalysis ; Composite material Advanced Cellulose Research Studies ; Pickering emulsions and particle stabilization ; Electrospun Nanofibers in Biomedical Applications
Authors: Stefan Naumann
Source: Organic Materials (article, 2021-03-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Strategies for Pore-Diameter Control in Mesoporous Carbons Derived from Organic Self-Assembly Processes Soft-templating techniques have greatly facilitated access to (ordered) mesoporous carbon materials. A key strength of these approaches is that the resulting material can be shaped by a multitude of parameters – rendering soft-templating inherently versatile regarding features such as pore arrangement or pore sizes. Nonetheless, rational manipulation of pore sizes/diameters, let alone a systematic variation thereof, remains a formidable challenge with high relevance for research fields as diverse as catalysis, sensing or energy storage and conversion. Thus, this Short Review aims to provide a structured account of the most frequently employed strategies to impact mesopore diameters in carbon materials derived via soft-templating. 1. Introduction 2. Carbonization Temperature 3. Stoichiometry 4. Swelling Agents 5. Design of Polymeric SDAs/Templates 6. Conclusions and Outlook Mesoporous material ; Materials science ; Nanotechnology ; Carbonization ; Template ; Carbon fibers ; Soft materials ; Catalysis ; Composite material ; Chemistry ; Organic chemistry Supercapacitor Materials and Fabrication ; Mesoporous Materials and Catalysis ; Covalent Organic Framework Applications
Authors: Alexander F. R. Kilpatrick | Harry S. Geddes | Zoë R. Turner | Jean‐Charles Buffet | Andrew L. Goodwin | Dermot O’Hare
Source: Catalysis Science & Technology (article, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

Polymethylaluminoxane organic frameworks (sMAOF) – highly active supports for slurry phase ethylene polymerisation A series of modified solid polymethylaluminoxane (sMAO) catalyst supports have been developed for slurry phase ethylene polymerisation, using aryl di-ol modifier groups. Slurry ; Ethylene ; Catalysis ; Polymerization ; Phase (matter) ; Aryl ; Chemical engineering ; Polymer chemistry ; Materials science ; Chemistry ; Organic chemistry ; Polymer ; Alkyl ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis
Authors: Raúl Porcar | Eduardo Garcı́a-Verdugo | Belén Altava | M. Isabel Burguete | Santiago V. Luis
Source: Molecules (article, 2021-07-09)
Field: Chemistry — Organic Chemistry

Chiral Imidazolium Prolinate Salts as Efficient Synzymatic Organocatalysts for the Asymmetric Aldol Reaction Chiral imidazolium l-prolinate salts, providing a complex network of supramolecular interaction in a chiral environment, have been studied as synzymatic catalytic systems. They are demonstrated to be green and efficient chiral organocatalysts for direct asymmetric aldol reactions at room temperature. The corresponding aldol products were obtained with moderate to good enantioselectivities. The influence of the presence of chirality in both the imidazolium cation and the prolinate anion on the transfer of chirality from the organocatalyst to the aldol product has been studied. Moreover, interesting <i>match</i>/<i>mismatch</i> situations have been observed regarding configuration of chirality of the two components through the analysis of results for organocatalysts derived from both enantiomers of prolinate (<i>R</i>/<i>S</i>) and the <i>trans/cis</i> isomers for the chiral fragment of the cation. This is associated with differences in the corresponding reaction rates but also to the different tendencies for the formation of aggregates, as evidenced by nonlinear effects studies (NLE). Excellent activities, selectivities, and enantioselectivities could be achieved by an appropriate selection of the structural elements at the cation and anion. Aldol reaction ; Chirality (physics) ; Chemistry ; Enantiomer ; Supramolecular chemistry ; Catalysis ; Enantioselective synthesis ; Organocatalysis ; Ion ; Combinatorial chemistry ; Stereochemistry ; Computational chemistry ; Organic chemistry ; Molecule Asymmetric Synthesis and Catalysis ; Ionic liquids properties and applications ; Oxidative Organic Chemistry Reactions
Authors: Bryn D. Monnery | Apostolos Karanastasis | Peter Adriaensens | Louis M. Pitet
Source: Journal of Polymer Science (article, 2021-09-20)
Field: Materials Science — Biomaterials

Mechanically versatile isosorbide‐based thermoplastic copolyether‐esters with a poly(ethylene glycol) soft segment Abstract Segmented thermoplastic copolyether esters (TPEE's) with a partially renewable hard block containing isosorbide (ISB) and poly(ethylene glycol) (PEG) soft blocks were prepared by melt polycondensation. A range of compositions was accessible despite the relatively low reactivity of the sterically and electronically hindered ISB monomer. The small‐scale reactions performed in the melt were limited in terms of achievable molar mass. This is attributed to the challenge of attaining stoichiometric balance in the feed and maintaining this balance throughout the high temperature (&gt;200°C) reactions. Nevertheless, products were isolated that could be manipulated and melt‐pressed into specimen for tensile testing. Varying the feed compositions gave rise to copolymers exhibiting a broad range of mechanical properties (elastic modulus from 1–66 MPa). These characteristics are consistent with a segmented polymer architecture with morphological features similar to commercially available TPEE counterparts. These results pave the way for more responsibly sourced building blocks being incorporated into materials with high market value potential. Isosorbide ; Ethylene glycol ; Materials science ; Thermoplastic ; Monomer ; Polymer ; Ultimate tensile strength ; Molar mass ; Condensation polymer ; Composite material ; PEG ratio ; Polymer chemistry ; Copolymer ; Chemical engineering ; Organic chemistry ; Chemistry biodegradable polymer synthesis and properties ; Polymer Nanocomposites and Properties ; Polymer composites and self-healing
Authors: Hediyala B. Chandrashekar | Pravas Dolui | Bijin Li | Astam Mandal | Hao Liu | Srimanta Guin | Haibo Ge | Debabrata Maiti
Source: Angewandte Chemie (article, 2021-06-12)
Field: Chemistry — Organic Chemistry

Ligand‐Enabled δ‐C(sp<sup>3</sup>)−H Borylation of Aliphatic Amines Abstract Directed C−H functionalization has been realized as a complimentary technique to achieve borylation at a distal position of aliphatic amines. Here, we demonstrated the oxidative borylation at the distal δ‐position of aliphatic amines using various borylating agents, a palladium catalyst, and a rightly tuned ligand in the presence of a cheap oxidant. Moreover, an organopalladium δ‐C(sp 3 )‐H‐activated intermediate has been isolated and crystallographically characterized to get mechanistic insight. Borylation ; Organopalladium ; Chemistry ; Ligand (biochemistry) ; Palladium ; Catalysis ; Combinatorial chemistry ; Surface modification ; Oxidative phosphorylation ; Stereochemistry ; Medicinal chemistry ; Organic chemistry ; Aryl Catalytic C–H Functionalization Methods ; Organoboron and organosilicon chemistry ; Catalytic Cross-Coupling Reactions
Authors: Joeri Opdam | Stefan P.W. Govers | Julio Melio | Leendert G.J. van der Ven | Gijsbertus de With | Remco Tuinier | A. Catarina C. Esteves
Source: Journal of Colloid and Interface Science (article, 2021-12-24)
Field: Materials Science — Materials Chemistry

Distribution of block copolymers in drying polymer films Longer PDMS blocks result in lower interfacial tension of the liquid polymer mixture, whereas for the cured films, the largest PDMS concentration at the interface was obtained for intermediate PDMS block lengths. This is explained by the observation that phase separation already occurs at very low BCP concentrations for long PDMS blocks. The SCF predictions qualitatively agree with the experimental results and reveal that the BCP distribution changes significantly during film drying. Polydimethylsiloxane ; Materials science ; Copolymer ; Surface tension ; Polymer ; Phase (matter) ; Chemical engineering ; X-ray photoelectron spectroscopy ; Polymer chemistry ; Ethylene oxide ; Analytical Chemistry (journal) ; Composite material ; Chromatography ; Chemistry ; Organic chemistry ; Thermodynamics Block Copolymer Self-Assembly ; Advanced Polymer Synthesis and Characterization ; Rheology and Fluid Dynamics Studies
Authors: Raphael Ewonde Ewonde | Jelle De Vos | Ken Broeckhoven | Daniel Eβer | Sebastiaan Eeltink
Source: Journal of Chromatography A (article, 2021-06-06)
Field: Chemistry — Spectroscopy

Assessment of the resolving power of hydrophobic interaction chromatography for intact protein analysis on non-porous butyl polymethacrylate phases Chemistry ; Chromatography ; Volumetric flow rate ; Volume (thermodynamics) ; Diffusion ; Porosity ; Van Deemter equation ; Packed bed ; Analytical Chemistry (journal) ; Particle size ; Dispersion (optics) ; Particle (ecology) ; High-performance liquid chromatography ; Mechanics ; Thermodynamics Analytical Chemistry and Chromatography ; Protein purification and stability ; Chromatography in Natural Products
Authors: Zhen‐Sheng Jia | Qiang Yue | Ya Li | Xue-Tao Xu | Kun Zhang | Bing‐Feng Shi
Source: Beilstein Journal of Organic Chemistry (article, 2021-09-28)
Field: Chemistry — Organic Chemistry

Copper-catalyzed monoselective C–H amination of ferrocenes with alkylamines A copper-catalyzed mono-selective C-H amination of ferrocenes assisted by 8-aminoquinoline is presented here. A range of amines, including bioactive molecules, were successfully installed to the <i>ortho</i>-position of ferrocene amides with high efficiency under mild conditions. A range of functionalized ferrocenes were compatible to give the aminated products in moderate to good yields. The gram-scale reaction was smoothly conducted and the directing group could be removed easily under basic conditions. Chemistry ; Amination ; Ferrocene ; Catalysis ; Copper ; Combinatorial chemistry ; Functional group ; Molecule ; Organic chemistry ; Reaction conditions ; Electrochemistry ; Polymer ; Electrode Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Sulfur-Based Synthesis Techniques
Authors: Merve Şenğül ALPATER | Zaid H. Al-Sawaff | Fatma Kandemi̇rlı
Source: Global Journal of Engineering and Technology Advances (article, 2021-12-28)
Field: Materials Science — Materials Chemistry

Theoretical study of gallium nitride nanocage as a carrier for Cisplatin anticancer drug In this paper, the possible interactions between cisplatin Cl2H6N2Pt as an anticancer drug and gallium nitride (Ga12N12) nanocage have been investigated using the DFT/b3lyp/lanl2dz(d,p) level of theory. Three different orientations were used to mimic the cisplatin adsorbed on Ga12N12. To investigate the interaction mechanism between the two components, the adsorption energies and thermodynamic parameters, the electronic properties such as the energies and orbitals distribution of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the HOMO-LUMO energy gaps (Eg), thermodynamic properties were also investigated. Additionally, some quantum molecular descriptors were calculated to understand molecular reactivity. The main results revealed that the adsorption process of the drug compound on the surface of the nanocage varies with the adsorption site. The process showed that different energies could be obtained, where the highest energy value was when the drug compound was adsorbed with the nanocage at the chlorine atom, with a value of (41.85) kcal/mol. On the other hand, the distance between the drug compound atoms was affected before and after adsorption, which proves the existence of an interaction between the drug compound and the nanocage and considers it as a drug delivery vehicle. Nanocages ; HOMO/LUMO ; Adsorption ; Chemistry ; Molecular orbital ; Computational chemistry ; Physical chemistry ; Materials science ; Molecule ; Organic chemistry Boron and Carbon Nanomaterials Research ; Fullerene Chemistry and Applications ; GaN-based semiconductor devices and materials
Authors: Ahmed A. Abdille | Josephine Kimani | Fred Wamunyokoli | Wallace Bulimo | Yahaya Gavamukulya | Esther N. Maina
Source: Advances in Bioscience and Biotechnology (article, 2021-01-01)
Field: Materials Science — Biomaterials

Dermaseptin B2’s Anti-Proliferative Activity and down Regulation of Anti-Proliferative, Angiogenic and Metastatic Genes in Rhabdomyosarcoma RD Cells &amp;lt;i&amp;gt;in Vitro&amp;lt;/i&amp;gt; Background: Rhabdomyosarcoma (RMS) is the most prevalent soft tissue sarcoma in children, representing approximately 50% of pediatric sarcomas and can develop in any part of the body though more frequently at the extremities. Aim: Evaluating the in vitro anti-proliferative activity of Dermaseptin B2 on Rhabdomyosarcoma RD (CCL-136TM) cells and its effect on the expression of MYC, FGFR1, NOTCH1, and CXCR7 genes involve in processes including proliferation, angiogenesis and metastasis. Methods: RD cells were grown in Dulbecco’s Modified Eagle’s Medium supplemented with 10% Fetal Bovine Serum. Exponentially growing cells were treated with Dermaseptin B2 and Antiproliferative activity was assayed using the resazurin and migration assays at three time-points. In order to determine the gene expression profiles of MYC, NOTCH1, FGFR1 and CXCR7, total RNA was extracted from the cells and q-RT-PCR was performed with β-Actin as reference gene. Results: Dermaseptin B2 inhibited the proliferation of RD cells in a time and concentration dependent manner as with IC50 values of 7.679 μM, 7.235 μM, 5.993 μM. The 2-dimentional wound healing assay showed inhibition of migration and motility of the RD cells at time-points of 6, 24, 48 and 72-hours with the greatest inhibition observed at 72-hours. Dermaseptin B2 downregulated the target MYC (fc; 1.5013, 1.5185, 2.4144), CXCR7 (fc; 2.8818, 4.4430, 3.9924), FGFR1 (fc; 2.3515, 2.0809, 2.2543), NOTCH1 (fc; 2.4667, 4.6274, 4.3352) genes for the three-time points respectively. NOTCH1 and CXCR7 showed higher fold changes with respect to β-Actin than MYC and FGFR1. Conclusion: The results of this study indicate that Dermaseptin B2 is a target molecule for signaling pathways including PI3K/AKT, RTK and NOTCH pathways that could affect the transcription of these genes and overall inhibition of cancer progression. Further studies are needed to give a better understanding of the detailed mechanisms of action as well as the effects of the Dermaseptin B2 peptide in vivo. Rhabdomyosarcoma ; In vitro ; Cancer research ; Cell growth ; Molecular biology ; Angiogenesis ; Chemistry ; Biology ; Sarcoma ; Medicine ; Pathology ; Biochemistry Silk-based biomaterials and applications ; Wound Healing and Treatments ; Cell Adhesion Molecules Research
Authors: R Soujanya | Vincent Hema
Source: International Journal of Chemical Studies (article, 2021-01-01)
Field: Materials Science — Biomaterials

Preparation and characterization of edible film from Barnyard millet starch Due to the cynical environmental impacts of synthetic plastics, there is an essential need for the development of edible films for industrial and many food applications. Researchers are creating various edible films based on starch for various food product applications. The present research work investigates the starch from barnyard millet and developed the edible film for packaging applications. These were developed by using barnyard millet starch, pectin, and glycerol with various amounts. The effect of the amount of additive on edible film thickness, moisture, solubility, swelling power, color, and transparency was investigated. Among all four samples B4 having the highest thickness which provides a thickness of 1.5mm, tensile strength 1.15MPa. B1 having the lowest solubility, swelling power, and transparency values. This research work contributes to the development of the barnyard millet starch edible film properties as an alternative food packaging by the addition of a different percentage of pectin. From this research the results show the application. This result shows the suitability of Barnyard millet starch for packaging applications. Starch ; Swelling ; Pectin ; Food science ; Materials science ; Solubility ; Food packaging ; Ultimate tensile strength ; Composite material ; Chemistry ; Organic chemistry Nanocomposite Films for Food Packaging ; Food composition and properties