Month: December 2022

Allcock, Harry R. published the artcilePolyphosphazenes bearing polymerizable pyrrole, thiophene, and furan side groups: synthesis and chemical oxidation, HPLC of Formula: 50966-69-3, the main research area is polyphosphazene preparation polymerizable heterocycle containing; furan containing polyphosphazene preparation doping; pyrrole containing polyphosphazene preparation doping; thiophene containing polyphosphazene preparation doping; doping polyphosphazene polymerizable heterocycle containing; conductivity heterocycle containing polyphosphazene.

Several polyorganophosphazenes containing polymerizable, heterocyclic side groups, (e.g., furan, thiophene, and pyrrole derivatives) were prepared by reaction of polydichlorophosphazenes with the Na salt of the corresponding hetercyclic alkoxide. The prepared polyphosphazines were doped with Fe(ClO4)3, FeCl3, or I to give semi-conductive polymers, and the conductivity is discussed with respect to polymerization of the heterocycle within the polymer. The prepared polymers were characterized by NMR spectroscopy, gel permeation chromatog., elemental microanal., and DSC. Possible explanations for the relatively low conductivity of the polymers are discussed, including interchain hopping distances, insolubility of the crosslinked polymers, and immobilization of the heterocyclic side groups. The last 2 factors may serve to minimize heterocyclic polymer chain growth, thereby keeping the resultant conductivity low.

Chemistry of Materials published new progress about Crosslinking. 50966-69-3 belongs to class alcohols-buliding-blocks, name is 3-(1H-Pyrrol-1-yl)propan-1-ol, and the molecular formula is C7H11NO, HPLC of Formula: 50966-69-3.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Sinha, Jasmine published the artcilePhototriggered Base Amplification for Thiol-Michael Addition Reactions in Cross-linked Photopolymerizations with Efficient Dark Cure, Quality Control of 7575-23-7, the main research area is phototriggered base amplification michael addition cross linked photopolymerization.

In the present work, the photocatalytic activity was investigated toward a thiol-Michael reaction of different combinations of 9-fluorenylmethyl carbamate (Fmoc) derivatives and photocaged amines (PCA) as base amplifiers and the catalytic base, resp. This phototriggering approach was systematically studied for evaluating its effect on kinetics between thiol and Michael acceptors like acrylate or sulfone wherein, Bu 3-mercaptopropionate (BMP), 1-hexyl acrylate (HA), and Et vinyl sulfone (EVS) were used as model reactants. Interestingly, PCAs exhibited low quantum yields by themselves; NPPOC-Hex (2.5 mol %) which when used with BMP and HA, resulted in only 25% thiol conversion; however, when used along with Fmoc-Hex or Fmoc-TMG (2.5 or 5 mol %), it resulted in a higher thiol conversion of 50-60%. Furthermore, use of NPPOC-DEA (5 mol %) with 1 mol % Fmoc-TMG resulted in >70% thiol conversion for the same system. Upon using BMP and EVS nearly complete conversion of functional groups with 5 mol % NPPOC-DEA and 5 mol % Fmoc-DEA was obtained. This enhancement in reaction kinetics and conversion upon addition of an Fmoc derivative to a monofunctional thiol-Michael system was extended to multifunctional derivatives for polymerizing cross-linked polymer networks. Moreover, the kinetic study on model reactants also demonstrated efficient dark curing, resulting in 50-75% thiol conversion with only 30 s irradiation time, leading to validation of the efficacy of Fmoc derivatives and PCAs as photocatalysts for dark cure. Upon precise characterization in cross-linked systems using Raman spectroscopy for TMPTA/PETMP in the presence of 20 mol % NPPOC-DEA and 1 mol % Fmoc-TMG, the extent of dark cure was evaluated for a distance of 16.5 mm, which was observed to undergo maximum conversion and high dark cure propagation upon heating to 70°C. Therefore, Fmoc-PCA catalysis is a practically useful approach for improving the photoinitiated efficiency of the thiol-Michael reaction and enabling photopolymerization in the dark with a marked improvement in photosensitivity.

Macromolecules (Washington, DC, United States) published new progress about Crosslinking. 7575-23-7 belongs to class alcohols-buliding-blocks, name is Pentaerythritol tetra(3-mercaptopropionate), and the molecular formula is C17H28O8S4, Quality Control of 7575-23-7.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Zhang, Jingyi published the artcileLow-temperature cross-linkable hole transporting materials through chemical doping for solution-processed green PHOLEDs, Recommanded Product: Pentaerythritol tetra(3-mercaptopropionate), the main research area is crosslinkable hole transporting material surface morphol external quantum efficiency.

Since the inter-layer mutual solubility is an obstacle to the development of solution-processed OLED, crosslinking is considered to be the best method to obtain solvent resistance. Vinyl is the most widely reported crosslinking group, but a problem raised that crosslinking usually need a high temperature Here, two vinyl-crosslinked hole transporting materials, 3,3â€?(1,3,4-oxadiazole-2,5-diyl)bis (N-phenyl-N-(4-vinylphenyl)aniline) (OXZ-VPAN), 3,3â€?(4-phenyl-4H-1,2,4-triazole-3,5-diyl)bis (N-phenyl-N-(4-vinylphenyl)aniline) (TRZ-VPAN) were designed and synthesized. The introduction of pentaerythritol tetra(3-mercaptopropionate) (PETMP) and vinyl groups by thiol-ene reaction to reduce the crosslinking temperature As a result, crosslinking can be achieved at 120 °C with the solvent resistance higher than 99%. The surface morphol. of the films before and after crosslinking were characterized by at. force microscope, and it was found that the roughness of the film was improved after dopped with PETMP. The solution-processed green phosphorescent OLEDs devices based on the obtained HTM exhibit excellent performance. Maximum current efficiency of 57.1 cd A-1 and external quantum efficiency of 16.0% (Ir (mppy)3) are obtained when OXZ-VPAN served as HTL. This low temperature feasible crosslinking process to prepare HTLs promotes the development solution-processed OLEDs.

Organic Electronics published new progress about Crosslinking. 7575-23-7 belongs to class alcohols-buliding-blocks, name is Pentaerythritol tetra(3-mercaptopropionate), and the molecular formula is C17H28O8S4, Recommanded Product: Pentaerythritol tetra(3-mercaptopropionate).

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Miao, Wusha published the artcileStructural tuning of polycaprolactone based thermadapt shape memory polymer, Formula: C17H28O8S4, the main research area is polycaprolactone thermadapt shape memory polymer thermal treatment.

Dynamic covalent chem. has reshaped our understanding of chem. crosslinked polymer networks, with broad implications on self-healing, reprocessable, and reconfigurable functional networks. Amongst them, transesterification based polycaprolactone (PCL) networks represent prototypical thermadapt shape memory polymers with unique permanent shape reconfigurability. Despite several studies on this system, structural factors that impact the solid-state plasticity behind the shape reconfigurability are poorly understood. In this work, PCL networks with precisely tunable crosslinking d. and hydroxyl content were synthesized using a thiol-ene click reaction. This allows independent evaluation on how these two critical structural parameters determine the network rearrangement kinetics. In particular, we clarify an ambiguity on the role of the hydroxyl groups in such networks. This study leads to PCL based thermadapt shape memory polymers with tunable performance. On a broader basis, it also offers useful guidelines in designing transesterification based dynamic networks.

Polymer Chemistry published new progress about Crosslinking. 7575-23-7 belongs to class alcohols-buliding-blocks, name is Pentaerythritol tetra(3-mercaptopropionate), and the molecular formula is C17H28O8S4, Formula: C17H28O8S4.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Saed, Mohand O. published the artcileDynamic Semicrystalline Networks of Polypropylene with Thiol-Anhydride Exchangeable Crosslinks, Related Products of alcohols-buliding-blocks, the main research area is semicrystalline network polypropylene thiolanhydride exchangeable crosslink; 3D printing; plastic recycling; polypropylene; thermoplastic; thiol-anhydrate; thiol-thioester; vitrimer.

Thermoplastic polyolefins (TPOs) crosslinked by dynamic covalent bonds (xTPOs) have the potential to be the most utilized class of polymer in the world, with applications ranging from household and automotive to biomedical devices and additive manufacturing xTPO combines the benefits of thermoplastics and thermosets in a “”single material”” and potentially avoids their shortcomings. Here, we describe a new two-stage reaction extrusion strategy of TPOs with a backbone consisting of inert C-C bonds (polypropylene, PP), and thiol-anhydride, to dynamically crosslink PP through thiol-thioester bond exchange. The degree of PP crosslinking determines the rubber plateau modulus above the m.p. of the plastic: the modulus at 200°C increases from zero in the melt to 23 kPa at 6% crosslinking, to 60 kPa at 20%, to 105 kPa at 40%. The overall mech. strength of the solid xTPO plastic is 25% higher compared to the original PP, and the gel fraction of xTPO reaches 55%. Finally, we demonstrate that the crosslinked xTPO material is readily reprocessable (recycled, remolded, rewelded, and 3D printed).

ACS Applied Materials & Interfaces published new progress about Crosslinking. 7575-23-7 belongs to class alcohols-buliding-blocks, name is Pentaerythritol tetra(3-mercaptopropionate), and the molecular formula is C17H28O8S4, Related Products of alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Yang, Jeh-Chang published the artcileTensile Stress Generation on Crystallization of Polymer Networks, HPLC of Formula: 7575-23-7, the main research area is tensile stress crystallization polymer network.

When crystallized under constant strain, conventional semicrystalline networks exhibit a loss in tension due to directionally preferred crystallization of chains along the strain axis. This study shows that a dual-cured, semicrystalline polymer network with programmed chain bias can generate �00 kPa of tensile stress upon crystallization Constant strain experiments were conducted to monitor stress in configurationally biased networks as they were cooled and crystallized Time resolved wide-angle X-ray scattering was used to study crystallization kinetics and the evolution of crystallite orientation. In configurationally biased networks without external load, initial crystallization along the internal chain bias direction is rapidly followed by crystal growth in the orthogonal direction. Under external loads, crystallization first occurs along the external load direction followed by the configurational chain bias direction. Calorimetry measurements indicate that two distinct crystal populations form upon cooling with different crystallization temperatures In summary, embedding chain bias can act as a source of tension. The magnitude of tensile stress can be controlled though different crystallization temperatures These findings open up new opportunities for engineering of thermoresponsive networks in applications where stress must be retained or generated upon crystallization

ACS Applied Polymer Materials published new progress about Crosslinking. 7575-23-7 belongs to class alcohols-buliding-blocks, name is Pentaerythritol tetra(3-mercaptopropionate), and the molecular formula is C17H28O8S4, HPLC of Formula: 7575-23-7.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Guo, Rui published the artcilePectic polysaccharides from purple passion fruit peel: A comprehensive study in macromolecular and conformational characterizations, Quality Control of 59-23-4, the main research area is pectic polysaccharide purple passion fruit peel conformation; Conformational behavior; Macromolecular dimension; Passiflora edulis Sims f. edulis; Pectic polysaccharides; Purple passion fruit peel; Ultrasonic-aided ammonium oxalate extraction.

A polysaccharide (PFPP) from purple passion fruit peel was optimally extracted, with the highest yield (10.05%, weight/weight) obtained under 35°C extraction temperature, 240 W ultrasonic power, 65:1 mL/g liquid-to-solid ratio, 0.6% (w/v) ammonium oxalate, 30 min extraction time and pH 2.0. According to composition analyses, pectic PFPP and its fractions (PFPP-10, -15 and -20) were revealed as linear homogalacturonans interrupted by rhamnogalacturonan I in different lengths and extensities, where low esterification degrees (35.35-39.66%) were indicated via FT-IR. Furthermore, based on macromol. models, comprehensive analyses on macromol. and conformational characterizations of PFPP fractions were conducted quant. through, e.g., shape factor (1.42-1.79), Mark-Houwink-Sakurada exponent (0.55-0.74), conformational power-law exponent (0.52-0.58), fractal dimension (1.72-1.94) and persistence length (6.73-13.47 nm). Therefore, different semi-flexible coil conformations were proposed schematically, where lower mol.-weight PFPP fractions were less flexible. This could provide a mol. basis for precise re-utilizations of PFPP in food and pharmaceutical industries.

Carbohydrate Polymers published new progress about Conformation. 59-23-4 belongs to class alcohols-buliding-blocks, name is (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal, and the molecular formula is C6H12O6, Quality Control of 59-23-4.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Huang, Daniel published the artcileGeometry meta-optimization, Application of 3-Pentanol, the main research area is hydrocarbon simulation modeling machine learning.

Recent work has demonstrated the promise of using machine-learned surrogates, in particular, Gaussian process (GP) surrogates, in reducing the number of electronic structure calculations (ESCs) needed to perform surrogate model based (SMB) geometry optimization. In this paper, we study geometry meta-optimization with GP surrogates where a SMB optimizer addnl. learns from its past “”experience”” performing geometry optimization. To validate this idea, we start with the simplest setting where a geometry meta-optimizer learns from previous optimizations of the same mol. with different initial-guess geometries. We give empirical evidence that geometry meta-optimization with GP surrogates is effective and requires less tuning compared to SMB optimization with GP surrogates on the ANI-1 dataset of off-equilibrium initial structures of small organic mols. Unlike SMB optimization where a surrogate should be immediately useful for optimizing a given geometry, a surrogate in geometry meta-optimization has more flexibility because it can distribute its ESC savings across a set of geometries. Indeed, we find that GP surrogates that preserve rotational invariance provide increased marginal ESC savings across geometries. As a more stringent test, we also apply geometry meta-optimization to conformational search on a hand-constructed dataset of hydrocarbons and alcs. We observe that while SMB optimization and geometry meta-optimization do save on ESCs, they also tend to miss higher energy conformers compared to standard geometry optimization. We believe that further research into characterizing the divergence between GP surrogates and potential energy surfaces is critical not only for advancing geometry meta-optimization but also for exploring the potential of machine-learned surrogates in geometry optimization in general. (c) 2022 American Institute of Physics.

Journal of Chemical Physics published new progress about Conformation. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Application of 3-Pentanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Banerjee, Pallavi published the artcileCoarse-Grained Molecular Model for the Glycosylphosphatidylinositol Anchor with and without Protein, Safety of n-Octanol, the main research area is model glycosylphosphatidylinositol anchor protein.

Glycosylphosphatidylinositol (GPI) anchors are a unique class of complex glycolipids that anchor a great variety of proteins to the extracellular leaflet of plasma membranes of eukaryotic cells. These anchors can exist either with or without an attached protein called GPI-anchored protein (GPI-AP) both in vitro and in vivo. Although GPIs are known to participate in a broad range of cellular functions, it is to a large extent unknown how these are related to GPI structure and composition Their conformational flexibility and microheterogeneity make it difficult to study them exptl. Simplified atomistic models are amenable to all-atom computer simulations in small lipid bilayer patches but not suitable for studying their partitioning and trafficking in complex and heterogeneous membranes. Here, the authors present a coarse-grained model of the GPI anchor constructed with a modified version of the MARTINI force field that is suited for modeling carbohydrates, proteins, and lipids in an aqueous environment using MARTINI’s polarizable water. The nonbonded interactions for sugars were reparametrized by calculating their partitioning free energies between polar and apolar phases. In addition, sugar-sugar interactions were optimized by adjusting the second virial coefficients of osmotic pressures for solutions of glucose, sucrose, and trehalose to match with exptl. data. With respect to the conformational dynamics of GPI-anchored green fluorescent protein, the accessible time scales are now at least an order of magnitude larger than for the all-atom system. This is particularly important for fine-tuning the mutual interactions of lipids, carbohydrates, and amino acids when comparing to exptl. results. The authors discuss the prospective use of the coarse-grained GPI model for studying protein-sorting and trafficking in membrane models.

Journal of Chemical Theory and Computation published new progress about Conformation. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Safety of n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Tabarsa, Mehdi published the artcileIsolation, structural elucidation and immuno-stimulatory properties of polysaccharides from Cuminum cyminum, HPLC of Formula: 59-23-4, the main research area is Cuminum polysaccharide structure mol weight immunostimulation signaling cytokine; Immuno-stimulatory effect; Molecular weight; Polysaccharides; Signaling pathways; Structure.

The aim of the present study was to evaluate the effect of water-soluble polysaccharides from Cuminum cyminum to induce inflammatory response in immune cells and understand their underlying mechanisms. Weight average mol. weight (Mw) of polysaccharides varied between 191.4-512.2 × 103 g/mol. Polysaccharides induced RAW264.7 cells to release nitric oxide and express TNF-α, IL-1β, IL-6 and IL-12 inflammatory cytokines. Polysaccharides activated NK-92 cells to produce TNF-α, IFN-γ, perforin, granzyme B, NKG2D and FasL. Activations of RAW264.7 and NK-92 cells were through NF-κB and MAPKs signal pathways indicated by the presence of phosphorylated NF-κB, ERK, JNK and p38 proteins. The polysaccharide structure was mainly constituted of â†?)-Galp-(1â†? â†?)-Galp-(1â†? â†?)-Arap-(1â†?and â†?)-Arap-(1â†?glycosidic linkages. Overall results suggested that polysaccharides from C. cyminum possessing lower MW and greater expanded conformation more effectively stimulate RAW264.7 and NK-92 cells and thus could be considered for further studies on their biomedical applications.

Carbohydrate Polymers published new progress about Conformation. 59-23-4 belongs to class alcohols-buliding-blocks, name is (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal, and the molecular formula is C6H12O6, HPLC of Formula: 59-23-4.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts