Category: 123-39-7

Mukesh, B. published the artcileThermodynamic, DFT and molecular dynamics studies of intermolecular interactions between 2-methoxyaniline and N- substituted amide mixtures, Quality Control of 123-39-7, the main research area is intermol interaction methoxyaniline substituted amide mixture mol dynamic.

The exptl. data of d.(ρ) and speed of the sound(u) of 2-methoxyaniline and N-alkyl amides binary liquid mixtures have been evaluated at temperatures T = (303.15 to 318.15) K. Values of excess molar volume (VEm), excess isentropic compressibility (kEs), excess partial molar volumes (V̅Em,1,V̅Em,2), and excess partial molar volumes at infinite dilution(V̅E,∞m,1,V̅E,∞m,2) over the whole composition range have been calculated by using the d. and the speed of sound measurements. The calculated excess parameters were used to discuss the intermol. interactions. A quantum mech. approach was performed in gas phase and classical mol. dynamic simulations were done in liquid phase to study the intermol. interactions in self and cross-associated complexes. The details of exptl., quantum mech. and classical mol. dynamic methods are used to investigate the formation of a hydrogen-bonded network between 2-methoxyaniline and N-alkyl amide mixtures

Chemical Data Collections published new progress about Compressibility. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Quality Control of 123-39-7.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Fujiwara, Nobuyuki published the artcileEvaluation of influence of fine particle surface modification with Hansen solubility parameters, Category: amides-buliding-blocks, the main research area is fine particle surface modification solubility silane coupling agent.

In this study, we determined the Hansen solubility parameters (HSPs) of metal fine particles by experiments based on the Hansen solubility sphere method. A silane coupling treatment was applied to the metal fine particles to determine the HSPs from their dispersibilities. We examined changes in the HSP values after treatment by a silane coupling. We confirmed that the treatment with silane coupling agents, caused the HSPs of the particles to tend towards the HSPs of the surface treatment agent. We suggest that HSP theory is useful for selection of silane coupling agents.

Materials Chemistry and Physics published new progress about Coupling agents. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Category: amides-buliding-blocks.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Di Girolamo, Diego published the artcileSolvents for Processing Stable Tin Halide Perovskites, Application In Synthesis of 123-39-7, the main research area is solvent processing stable tin halide perovskite.

Tin is one of the most promising alternatives to lead to make lead-free halide perovskites for optoelectronics. However, the stability of tin-based perovskites is hindered by the oxidation of Sn(II) to Sn(IV). Recent works established that DMSO, which is one of the best-performing solvents for processing perovskite, is the primary source of tin oxidation The quest for a stable solvent could be a game-changer in the stability of tin-based perovskites. Starting from a database of over 2000 solvents, we identified a series of 12 new solvents suitable for the processing of formamidinium tin iodide perovskite (FASnI3) by investigating (1) the solubility of the precursor chems. FAI and SnI2, (2) the thermal stability of the precursor solution, and (3) the possibility of forming perovskite. Finally, we demonstrate a new solvent system to produce solar cells outperforming those based on DMSO. Our work provides guidelines for further identification of new solvents or solvent mixtures for preparing stable tin-based perovskites.

ACS Energy Letters published new progress about Crystallization. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Application In Synthesis of 123-39-7.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Machida, Shingo published the artcileA novel approach to characterization of a relatively unstable intercalation compound under ambient conditions: revisiting a kaolinite-acetone intercalation compound, Name: N-Methylformamide, the main research area is kaolinite acetone intercalation hydrogen bond.

Characteristics of a kaolinite-acetone intercalation compound prepared using a kaolinite N-methylformamide intercalation compound (Kaol-NMF) as an intermediate were obtained by a set of techniques with attention to suppressing evaporation and deintercalation of acetone. X-ray diffraction (XRD) with spectroscopic analyses, Fourier-transform IR spectroscopy (FTIR) accompanied by solid-state 13C and 29Si NMR (NMR) spectroscopy with cross polarization (CP) and magic angle spinning (MAS) enable us to demonstrate full replacement of a pre-intercalated NMF monolayer with an acetone monolayer between the layers of kaolinite with an increase in the basal spacing from 1.08 nm (Kaol-NMF) to 1.12 nm. In addition, the appearance of an addnl. OH stretching band at 3630 cm-1 and the shift of the C=O stretching band to a lower wavenumber, from 1714 to 1701 cm-1, in the FTIR spectrum, along with a downfield shift of the signal due to C=O groups from 209 ppm, where a singlet was observed in the liquid-state 13C NMR spectrum of acetone in CDCl3, to 219 ppm in the 13C CP/MAS NMR spectrum, indicate hydrogen bond formation between interlayer hydroxyl groups of kaolinite and C=O groups of the intercalated acetone mols. These careful characterization studies provide information on an interaction between kaolinite and acetone under ambient conditions.

Dalton Transactions published new progress about Deintercalation. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Name: N-Methylformamide.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Futaki, Kentaro published the artcileSynthesis and Biological Activities of Aplyronine A Analogues toward the Development of Antitumor Protein-Protein Interaction Inducers between Actin and Tubulin: Conjugation of the C1-C9 Macrolactone Part and the C24-C34 Side Chain, Synthetic Route of 123-39-7, the main research area is aplyronine A analog preparation antitumor protein protein interaction inducer; structure activity aplyronine A analog protein protein interaction inducer.

Aplyronine A (ApA) is an antitumor marine macrolide that induces protein-protein interaction (PPI) between actin and tubulin. The C1-C9 macrolactone part including the C7 N,N,O-trimethylserine (TMSer) ester is important for its highly potent activities. To develop new antitumor PPI inducers, four aplyronine analogs were synthesized, which bear the C1-C9 macrolactone part with 0-2 TMSer ester(s) and the C24-C34 actin-binding side-chain. Despite exhibiting potent actin-depolymerizing activity comparable to that of ApA, these analogs did not show potent cytotoxicity or depolymerize microtubules. Mol. modeling studies suggested that the whole macrolactone moiety of aplyronines was important to fix the conformation of the C7 TMSer ester moiety, while the linear C1-C9 part was insufficient. Still, our study newly proposed that fixed conformations of the C7 or C9 TMSer esters in aplyronines that protrude from the actin surface are important for binding to tubulin and inhibit microtubule dynamics.

ACS Omega published new progress about Antitumor agents. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Synthetic Route of 123-39-7.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Chand, Apramita published the artcileHydrogen bonding structure and dynamics of cis- and trans- conformers of N-methylformamide in water, DMSO and water-DMSO mixtures at varying compositions, Safety of N-Methylformamide, the main research area is methylformamide water DMSO mixture composition hydrogen bonding structure.

The local hydrogen bonding structure and dynamics of cis- and trans- N-methylformamide (NMF) in water, DMSO and in water-DMSO mixture is investigated by classical mol. dynamics simulations. We have considered five different concentrations of NMF in water as well as in DMSO at 298 K. In the case of NMF (XNMF = 0.20) in water-DMSO mixtures, we have considered six different concentrations, varying from NMF in pure water to DMSO. It is observed that the donating ability of amide-hydrogen of NMF to the oxygen of DMSO is higher compared to the oxygen of water. The variation of DMSO shows negligible effects on the HNMF…ODMSO radial distribution function (RDF), whereas the HNMF…OWAT decreases with the addition of water to the solution In the case of NMF in water-DMSO mixtures, the addition of DMSO strengthens the HNMF…ODMSO as well as HNMF…OWAT correlation, but it differently affects for cis- and trans- NMF in the solution DMSO prefers cis- conformer, whereas water prefers trans- NMF. In NMF-water-DMSO mixtures, the addition of DMSO strengthens HWAT…ONMF up to intermediate DMSO concentration, but at very high DMSO concentration, it decreases due to preferable HNMF…ODMSO interaction. The probability of hydrogen bonding between NMF-NMF is higher in NMF-DMSO solution compared to NMF-water. The dynamical slowdown is observed for all the species in water-NMF mixtures at intermediate concentration, whereas in the case of NMF-DMSO solution, faster dynamics are observed with the addition of DMSO. For NMF in water-DMSO mixtures, the dynamical slowdown is observed as DMSO is added to the NMF-water solution Our calculated hydrogen-bond lifetime suggested that the DMSO forms a stronger hydrogen bond with cis-NMF whereas water generally prefers trans-NMF.

Journal of Molecular Liquids published new progress about Antitumor agents. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Safety of N-Methylformamide.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Yu, Yingmin published the artcileEntrainers Selection and Vapor-Liquid Equilibrium Measurements for Separation of p-Xylene from Ethylbenzene at 101.3 kPa, Product Details of C2H5NO, the main research area is para xylene ethylbenzene trichlorobenzene vapor liquid equilibrium thermodn simulation.

In this paper, the separation of the p-xylene and ethylbenzene was explored. The COSMO-SAC-UNIFAC model, σ-profile anal., solvent power and selectivity were used to screen for a suitable solvent for this process. Then, 1,2,4-trichlorobenzene was selected as target solvent to extract the p-xylene from ethylbenzene. The vapor-liquid-phase equilibrium (VLE) data for binary systems of p-xylene + ethylbenzene, p-xylene + 1,2,4-trichlorobenzene, and ethylbenzene + 1,2,4-trichlorobenzene and ternary system of p-xylene + ethylbenzene + 1,2,4-trichlorobenzene were determined with a modified Rose still at atm. pressure (101.3 kPa) and all the binary data passed the Wisniak’s test, which accorded with the thermodn. consistency. Three thermodn. models, Wilson, NRTL and UNIQUAC were used to correlate the VLE data and get binary interaction parameters, then the ternary VLE data of p-xylene + ethylbenzene + 1,2,4-trichlorobenzene were estimated based on these model parameters using Aspen Plus V10. The estimation values of the three models are in good agreement with the exptl. data. Moreover, the effect of 1,2,4-trichlorobenzene was analyzed and it was found to be an effective candidate extractant for the extractive distillation of ethylbenzene from mixed xylenes.

Journal of Solution Chemistry published new progress about Antoine equation. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Product Details of C2H5NO.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Lin, Yiyang published the artcileResidue-Specific Solvation-Directed Thermodynamic and Kinetic Control over Peptide Self-Assembly with 1D/2D Structure Selection, Synthetic Route of 123-39-7, the main research area is peptide self assembly solvation thermodn kinetics trapping cosolvent; 2D structures; fibrils; pathway dependence; peptide solvation; self-assembly.

Understanding the self-organization and structural transformations of mol. ensembles is important to explore the complexity of biol. systems. Here, we illustrate the crucial role of cosolvents and solvation effects in thermodn. and kinetic control over peptide association into ultrathin Janus nanosheets, elongated nanobelts, and amyloid-like fibrils. We gained further insight into the solvation-directed self-assembly (SDSA) by investigating residue-specific peptide solvation using mol. dynamics modeling. We proposed the preferential solvation of the aromatic and alkyl domains on the peptide backbone and protofibril surface, which results in volume exclusion effects and restricts the peptide association between hydrophobic walls. We explored the SDSA phenomenon in a library of cosolvents (protic and aprotic), where less polar cosolvents were found to exert a stronger influence on the energetic balance at play during peptide propagation. By tailoring cosolvent polarity, we were able to achieve precise control of the peptide nanostructures with 1D/2D shape selection. We also illustrated the complexity of the SDSA system with pathway-dependent peptide aggregation, where two self-assembly states (i.e., thermodn. equilibrium state and kinetically trapped state) from different sample preparation methods were obtained.

ACS Nano published new progress about Aprotic solvents. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Synthetic Route of 123-39-7.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Lee, Kin Long Kelvin published the artcileBayesian Analysis of Theoretical Rotational Constants from Low-Cost Electronic Structure Methods, COA of Formula: C2H5NO, the main research area is Bayesian analysis mol rotational constant electronic structure method.

With an ever-increasing usage of electronic structure programs by the microwave spectroscopy community, there is a growing need to assess the performance of commonly used, low-cost quantum chem. methods, particularly with respect to rotational constants because these quantities are central in guiding experiments Here, we systematically benchmark the predictive power afforded by several low-level ab initio and d. functionals combined with a variety of basis sets that are commonly employed in the rotational spectroscopy literature. The data set in our anal. consists of 6916 optimized geometries of 76 representative species where high-resolution exptl. gas-phase rotational constants are available. We adopted a Bayesian approach for analyzing the performance of each method and basis set combination, employing Hamiltonian Monte Carlo sampling to determine the uncertainty in theor. predictions of rotational constants and dipole moments. Our anal. establishes a hierarchy of accuracy and uncertainty, with commonly used methods in the rotational spectroscopy literature such as B3LYP and MP2 yielding lower accuracy and higher uncertainty than newer-generation functionals such as those from the Minnesota family, and ωB97X-D, which, when paired with a modestly sized 6-31+G(d) basis, provides optimal performance with respect to computational cost. Addnl., we provide statistical scaling factors that can be used to empirically correct for vibration-rotation effects, as a means to further improve the accuracy of rotational constants predicted from these relatively low-cost theor. methods. As part of this, we demonstrate that the uncertainties can be used in simulations of rotational spectra to cross-correlate with broadband spectra, a methodol. that could be used to quickly and efficiently survey exptl. spectra for new mols.

Journal of Physical Chemistry A published new progress about Bayesian network. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, COA of Formula: C2H5NO.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Li, Keng-Yuan published the artcileFluorinated montmorillonite and 3YSZ as the inorganic fillers in fluoride-releasing and rechargeable dental composition resin, Recommanded Product: N-Methylformamide, the main research area is montmorillonite yttria stabilized zirconia filler fluoride dental composition resin; Bis-GMA; bentonite; composite resins; dental caries; fluorides; zirconium.

Dental caries (tooth decay) is the most frequent oral disease in humans. Filling cavities with a dental restorative material is the most common treatment, and glass ionomer cements are the main fluoride ion release restorative materials. The goal of this study was to develop a restorative compound with superior fluoride ion release and recharge abilities. Previously developed fluorinated bentolite and hydrophobized 3YSZ were used as two different inorganic fillers mixed in a bisphenol A-glycidyl methacrylate (Bis-GMA) matrix. XRD, FTIR, and TGA were used to determine the hydrophobic modification of these two inorganic fillers. In mech. tests, including diameter tensile strength, flexural strength, and wear resistance, the developed composite resin was significantly superior to the com. control. A WST-1 assay was used to confirm that the material displayed good biocompatibility. Furthermore, the simulation of the oral environment confirmed that the composite resin had good fluoride ion release and reloading abilities. Thus, the composite resin developed in this study may reduce secondary caries and provide a new choice for future clin. treatments.

Polymers (Basel, Switzerland) published new progress about Bending strength. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Recommanded Product: N-Methylformamide.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics