Month: December 2022

Xue, Wendong published the artcileResearch on the Comprehensive Evaluation Method for the Automatic Recognition of Raman Spectrum under Multidimensional Constraint, HPLC of Formula: 121-00-6, the main research area is Raman comprehensive evaluation automatic recognition multidimensional constraint.

Raman spectrum contains abundant substance information with fingerprint characteristics. Due to the huge variety of substances and their complex characteristic information, it is difficult to recognize the Raman spectrum accurately. Starting from dimensions like the Raman shift, the relative peak intensity, and the overall hit ratio of characteristic peaks, the authors the characteristics in the Raman spectrum were extracted and recognized, and these characteristics were analyzed from local and global perspectives and then a comprehensive evaluation method proposed for the recognition of Raman spectrum from the data fusion of the recognition results under multidimensional constraint. Based on the common spectrum database of the normal Raman and surface-enhanced Raman of thousands of substances, the authors analyzed the performance of the evaluation method. Even for the identification of spectra from instruments of low tech. specifications, the automatic recognition rate of the sample can reach 98% and above, a great improvement compared with that of the common identification algorithms, which proves the effectiveness of the comprehensive evaluation method under multidimensional constraint.

Analytical Chemistry (Washington, DC, United States) published new progress about Algorithm. 121-00-6 belongs to class ethers-buliding-blocks, name is 4-Hydroxy-3-tert-butylanisole, and the molecular formula is C11H16O2, HPLC of Formula: 121-00-6.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Tan, Tian published the artcilePrediction of infinite-dilution activity coefficients with neural collaborative filtering, HPLC of Formula: 143-24-8, the main research area is prediction infinite dilution activity coefficient neural collaborative filtering.

Accurate prediction of infinite dilution activity coefficient (γ∞) for phase equilibrium and process design is crucial. In this work, an exptl. γ∞ dataset containing 295 solutes and 407 solvents (21,048 points) is obtained through data integrating, cleaning, and filtering. The dataset is arranged as a sparse matrix with solutes and solvents as columns and rows, resp. Neural collaborative filtering (NCF), a modern matrix completion technique based on deep learning, is proposed to fully fill in the γ∞ matrix. Ten-fold cross-validation is performed on the collected dataset to test the effectiveness of the proposed NCF, proving that NCF outperforms the state-of-the-art phys. model and previous machine learning model. The completed γ∞ matrix makes solvent screening and extension of UNIFAC parameters possible. Taking two typical hard-to-sep. systems (benzene/cyclohexane and Me cyclopentane/n-hexane mixtures) as examples, the NCF-developed database provides high-throughput screening for separation systems in terms of solvent selectivity and capacity.

AIChE Journal published new progress about Algorithm. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, HPLC of Formula: 143-24-8.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Graves, Alan P. published the artcileRescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing, Related Products of ethers-buliding-blocks, the main research area is protein ligand docking mol mechanics generalized Born surface area; virtual screening rescoring ligand crystal structure protein conformation.

Mol. docking computationally screens thousands to millions of organic mols. against protein structures, looking for those with complementary fits. Many approximations are made, often resulting in low “”hit rates.””. A strategy to overcome these approximations is to rescore top-ranked docked mols. using a better but slower method. One such is afforded by mol. mechanics-generalized Born surface area (MM-GBSA) techniques. These more phys. realistic methods have improved models for solvation and electrostatic interactions and conformational change compared to most docking programs. To investigate MM-GBSA rescoring, the authors reranked docking hit lists in three small buried sites: a hydrophobic cavity that binds apolar ligands, a slightly polar cavity that binds aryl and hydrogen-bonding ligands, and an anionic cavity that binds cationic ligands. These sites are simple; consequently, incorrect predictions can be attributed to particular errors in the method, and many likely ligands may actually be tested. In retrospective calculations, MM-GBSA techniques with binding-site minimization better distinguished the known ligands for each cavity from the known decoys compared to the docking calculation alone. This encouraged us to test rescoring prospectively on mols. that ranked poorly by docking but that ranked well when rescored by MM-GBSA. A total of 33 mols. highly ranked by MM-GBSA for the three cavities were tested exptl. Of these, 23 were observed to bind-these are docking false negatives rescued by rescoring. The 10 remaining mols. are true negatives by docking and false positives by MM-GBSA. X-ray crystal structures were determined for 21 of these 23 mols. In many cases, the geometry prediction by MM-GBSA improved the initial docking pose and more closely resembled the crystallog. result; yet in several cases, the rescored geometry failed to capture large conformational changes in the protein. Intriguingly, rescoring not only rescued docking false positives, but also introduced several new false positives into the top-ranking mols. The authors consider the origins of the successes and failures in MM-GBSA rescoring in these model cavity sites and the prospects for rescoring in biol. relevant targets.

Journal of Molecular Biology published new progress about Algorithm. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Related Products of ethers-buliding-blocks.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Lin, En published the artcileA Class of Rigid-Flexible Coupling Crystalline Crosslinked Polymers as Vapomechanical Actuators, Related Products of ethers-buliding-blocks, the main research area is rigid flexible coupling crystalline crosslinked polyazomethine vapomech actuator; Covalent Organic Frameworks; Crosslinked Polymer; Crystalline; Smart Materials; Vapor Responsive.

Fabricating mech. responsive actuators that can efficiently convert external stimuli into mech. work is of great significance for real-world applications. Herein, we rationally design a class of rigid-flexible coupling crystalline crosslinked polymers (CCPs) to fabricate vapomechanically responsive actuators. Interfacial condensation reactions of flexible macromers with rigid monomers afford a series of freestanding CCP membranes. Notably, it is the first example where crosslinked polymers show high crystallinity and porosity. Moreover, the CCP membranes exhibit good mech. properties and interesting vapor-triggered actuation performance, which is reversible and repeatable. We find that the unusual polymer structures, high vapor sorption, and anisotropic membranes contribute to the directional deformation performance of the CCP actuators. The synthesis approach in this work provides new insights into the design and fabrication of smart materials for advanced applications.

Angewandte Chemie, International Edition published new progress about Actuators. 23783-42-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11-Tetraoxatridecan-13-ol, and the molecular formula is C9H20O5, Related Products of ethers-buliding-blocks.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Ellison, Robert A. published the artcileComplexation as a factor in metalation reactions. Metalation of 1-methoxy-2-phenoxyethane, Recommanded Product: (2-Chloroethoxy)benzene, the main research area is lithiation anisole methoxyphenoxyethane; chelation metalation aryl.

The effect of side-chain chelation on the metalation rate of aryl rings by BuLi was determined by allowing anisole and MeOCH2CH2OPh (MPE) to compete for excess base. The ratio of MPE to anisole metalation was 13.9:1 and 14.4:1 in ether and hexane, resp. MPE gave PhOH and PhOCH:CH2 as by-products. Labeling experiments showed the PhOH arose from both inter- and intramol. routes. Evidence for a 2:1 complex between BuLi and MPE was presented.

Journal of Organic Chemistry published new progress about Metalation. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Recommanded Product: (2-Chloroethoxy)benzene.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Heeres, Jan published the artcileAntimycotic imidazoles. 3. Synthesis and antimycotic properties of 1-[2-(aryloxyalkyl)-2-phenylethyl]-1H-imidazoles, Application of (2-Chloroethoxy)benzene, the main research area is antimycotic phenoxyalkylimidazole; imidazole phenoxyalkyl antimycotic; fungicide phenoxyalkylimidazole; bactericide phenoxyalkylimidazole.

The title compounds (I, Rn = 2,4-Cl2; R1n = H, 2-, 4-Cl, 2-, 4-Br, 4-F, 4-MeO, 2,4-Cl2; m = 2, 3) were prepared in 28-81% yields from 2,4-Cl2C6H3CH2CN via successive alkylation with Cl(CH2)mC6H5-nR1n, conversion into the corresponding esters 2,4-Cl2C6H3CH(CO2Me)(CH2)mOC6H5-nR1n, and NaBH4-LiI reduction to 2,4-Cl2C6H3CH(CH2OH)(CH2)mOC6H5-nR1n. These alcs. were mesylated and the products refluxed with imidazole in DMF to yield I. To prepare I (Rn = 4-Cl, -Br, 2,4-Cl2; R1n = 2-, 4-Cl, 4-Br, 2,4-Cl2, m = 1), R1nC6H5-nOH were alkylated with RnC6H5-nCOCH2Br in refluxing acetone containing K2CO3 to give RnC6H5-nCOCH2OC6H5-nR1n which were methylenated with Ph3P+C-H2 to give RnC6H5-nC(:CH2)CH2OC6H5-nR1n. Hydroboration, then oxidation gave the corresponding RnC6H5-nCH(CH2OH)CH2OC6H5-nR1n which were mesylated and the products treated with imidazole as above. I, structurally related to Miconazole, were active in vitro against dermatophytes, yeasts, other fungi, and gram-pos. bacteria. Some were also active in vivo against Candida albicans.

Journal of Medicinal Chemistry published new progress about Fungicides. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Application of (2-Chloroethoxy)benzene.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Hegemann, P. published the artcileStability of tetraglyme for reversible magnesium deposition from a magnesium aluminum chloride complex, Safety of 2,5,8,11,14-Pentaoxapentadecane, the main research area is stability tetraglyme reversible magnesium deposition aluminum chloride complex.

The electrochem. behavior of Mg deposition and stripping at Au-electrode in magnesium aluminum chloride complex (MACC) tetraglyme electrolyte was studied using differential electrochem. mass spectrometry (DEMS) and scanning tunneling microscopy (STM). During Mg deposition no dendrites are formed. MACC electrolyte supports reversible Mg deposition with high coulombic efficiency. Despite of the high coulombic efficiencies that was observed in MACC, appreciable ethylene formation due to the decomposition of tetraglyme was detected solely during Mg stripping. The mechanism of organic solvent decomposition will be discussed. This ethylene formation is quant. responsible for the missing charge balance of Mg-deposition and dissolution Possible origins will be discussed.

Journal of the Electrochemical Society published new progress about Electrodes. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, Safety of 2,5,8,11,14-Pentaoxapentadecane.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Kida, Motoki published the artcileSpherand complexes with Li+ and Na+ ions in the gas phase: encapsulation structure and characteristic unimolecular dissociation, Quality Control of 127972-00-3, the main research area is lithium sodium Spherand complex formation DFT calculation.

The authors investigated the complexes of Cram’s hexa(p-anisole) spherands (SPR, 1) with Li+ and Na+ ions (1·Li+ and 1·Na+) isolated in the gas phase. Despite the small conformational difference between 1·Li+ and 1·Na+ owing to the rigid framework of 1, UV photodissociation (UVPD) spectroscopy under cryogenic (~10 K) conditions yielded clearly distinguishable absorption edges: ~34,000 and ~34,500 cm-1 for 1·Li+ and 1·Na+, resp. The spectral assignment and the preorganization characteristics of the host mol. were compared with those of dibenzo-18-crown-6-ether (DB18C6) complexes, which have more flexible frameworks. Also, the authors revealed the characteristic unimol. dissociation of the 1·Li+ complex using UVPD and collision-induced dissociation (CID); the formation of fragment ions with dibenzofuran moieties was detected. This dissociation pattern was ascribed to the efficient release of di-Me ether mol.(s) from the 1·Li+ complex, which is characteristic of the cyclic skeleton formed with six methoxy groups in the SPR.

Physical Chemistry Chemical Physics published new progress about Conformers. 127972-00-3 belongs to class ethers-buliding-blocks, name is 2-Methoxy-5-methylphenylboronic acid, and the molecular formula is C8H11BO3, Quality Control of 127972-00-3.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Liang, Dong published the artcileInhibiting the shuttle effect using artificial membranes with high lithium-ion content for enhancing the stability of the lithium anode, Computed Properties of 143-24-8, the main research area is graphene oxide polystyrene sulfate lithium oxygen battery stability.

The low cycle stability of the lithium anode has become one of the bottlenecks restricting the development of lithium-metal batteries with high theor. energy d. Serious side reactions between lithium and electrolyte components are one of the key reasons for the poor cycle stability of the lithium anode. Herein, lithiated graphene oxide (GO-Li) and lithium poly(styrene sulfate) (PSS-Li) are used to construct composite membranes for the protection of the Li-anode, which shows long-term operation over 1000 h in Li-Li sym. cells in the presence of redox chems. that accelerate the cathodic reaction. The high content of Li+ of PSS-Li can not only inhibit the dissolution and diffusion of redox mols. in the membrane, but also improve the Li+ transport rate through the membrane. In our study, we take a lithium-oxygen (Li-O2) battery as the model device and 2,2,6,6-tetramethyl-1-piperidinyloxy as the model redox chem. to accelerate the cathodic reaction. Compared with conventional membranes, artificial membranes can effectively inhibit the side reaction between the redox mols. and the lithium anode. Consequently, the energy efficiency and cycle stability (over three times) of Li-O2 batteries are greatly improved. This provides an important theor. basis and tech. support for the design and preparation of membranes for high performance energy-conversion batteries.

Journal of Materials Chemistry A: Materials for Energy and Sustainability published new progress about Composites. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, Computed Properties of 143-24-8.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Erdol, Zeynep published the artcileAssessment on the Stable and High-Capacity Na-Se Batteries with Carbonate Electrolytes, Product Details of C10H22O5, the main research area is sodium selenium battery carbonate electrolyte.

Factors affecting proper functioning of Na-Se system are investigated focusing on the polyselenide formation in ether- and carbonate-based electrolytes. To do so, Se cathode is prepared by ball milling with com. carbon and selenium powders. It is revealed that the soluble polyselenide species form in ether while no signature in carbonates proven by the in-situ cyclic voltammetry and ex-situ UV-visible spectroscopy measurements as well as monitoring self-discharge behaviors. Different Se discharge mechanism is also highlighted by staircase potentio electrochem. impedance spectroscopy (SPEIS) that is an impedance measurement applied to each potential step. Volume expansion is targeted using different types of binders in which carboxyl methylcellulose-styrene butadiene rubber (CMC-SBR) delivers the highest reversible capacity and the best rate performance resulting from its high adhesion strength. To further improve the performances, fluoroethylene carbonate (FEC) is used as a film forming additive that preserves Na metal integrity proven by the Na-Na sym. cells and voltage relaxation upon cycling. As a whole, binders and electrolyte compositions are found to be the two crucial factors to obtain stable and high-capacity Na-Se cells. This study underlines that much effort needs to be put on the strategies to overcome volume expansion than that of Se confinement into porous cathode.

ChemElectroChem published new progress about Composites. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, Product Details of C10H22O5.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem