Tag: M.W=50-100

Wang, Yi-Gui published the artcileThe Reactivity of Ambident Nucleophiles: Marcus Theory or Hard and Soft Acids and Bases Principle?, Product Details of C2H5NO, the main research area is alkyl halide ambident nucleophile reactivity electron delocalization charge hardness; Marcus theory; ambident reactivity; atom and molecule hardness; conceptual DFT; delocalization index; electron affinity; hard and soft acids and bases (HSAB) principle; ionization potential; localization index; maximum hardness principle (MHP).

The model reactions CH3X + (NH-CH=O)M → CH3-NH-NH=O or NH=CH-O-CH3 + MX (M = none, Li, Na, K, Ag, Cu; X = F, Cl, Br) are investigated to demonstrate the feasibility of Marcus theory and the hard and soft acids and bases (HSAB) principle in predicting the reactivity of ambident nucleophiles. The delocalization indexes (DI) are defined in the framework of the quantum theory of atoms in mols. (QT-AIM), and are used as the scale of softness in the HSAB principle. To react with the ambident nucleophile NH=CH-O-, the carbocation H3C+ from CH3X (F, Cl, Br) is actually a borderline acid according to the DI values of the forming C···N and C···O bonds in the transition states (between 0.25 and 0.49), while the counter ions are divided into three groups according to the DI values of weak interactions involving M (M···X, M···N, and M···O): group I (M = none, and Me4N) basically show zero DI values; group II species (M = Li, Na, and K) have noticeable DI values but the magnitudes are usually less than 0.15; and group III species (M = Ag and Cu(I)) have significant DI values (0.30-0.61). On a relative basis, H3C+ is a soft acid with respect to group I and group II counter ions, and a hard acid with respect to group III counter ions. Therefore, N-regioselectivity is found in the presence of group I and group II counter ions (M = Me4N, Li, Na, K), while O-regioselectivity is observed in the presence of the group III counter ions (M = Ag, and Cu(I)). The hardness of atoms, groups, and mols. is also calculated with new functions that depend on ionization potential (I) and electron affinity (A) and use the at. charges obtained from localization indexes (LI), so that the regioselectivity is explained by the at. hardness of reactive nitrogen atoms in the transition states according to the maximum hardness principle (MHP). The exact Marcus equation is derived from the simple harmonic potential energy parabola, so that the concepts of activation free energy, intrinsic activation barrier, and reaction energy are completely connected. The required intrinsic activation barriers can be either estimated from ab initio calculations on reactant, transition state, and product of the model reactions, or calculated from identity reactions. The counter ions stabilize the reactant through bridging N- and O-site of reactant of identity reactions, so that the intrinsic barriers for the salts are higher than those for free ambident anions, which is explained by the increased reorganization parameter Δr. The proper application of Marcus theory should quant. consider all three terms of Marcus equation, and reliably represent the results with potential energy parabolas for reactants and all products. For the model reactions, both Marcus theory and HSAB principle/MHP principle predict the N-regioselectivity when M = none, Me4N, Li, Na, K, and the O-regioselectivity when M = Ag and Cu(I).

Journal of Computational Chemistry published new progress about Atomic charge. 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

Carmona-Espindola, Javier published the artcileConstrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids, Computed Properties of 123-39-7, the main research area is constrained dipole moment DFT charge distribution force field fluid; MD MM simulation constrained dipole moment DFT mol fluid.

A new procedure, based on electronic structure calculations that only requires a dipole moment value for a given mol. as input and, from which the charges for all the atoms in it are uniquely determined, is developed and applied to the study of mol. fluids with classical dynamics. The dipole moment value considered for the isolated mol. is the one that reproduces the dielec. constant of its corresponding fluid. Following previous work, the Lennard-Jones parameters are determined to reproduce the liquid d. and the surface tension at the liquid-vapor interface. The force field thus obtained leads to a reasonable description of several properties such as heats of vaporization, self-diffusion coefficients, shear viscosities, isothermal compressibilities, and volumetric expansion coefficients of pure substances. (c) 2020 American Institute of Physics.

Journal of Chemical Physics published new progress about Atomic charge. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Computed Properties of 123-39-7.

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

Kunwar, Deepak published the artcileEffects of solvents on synthesis of piezoelectric polyvinylidene fluoride trifluoroethylene thin films, Application of N-Methylformamide, the main research area is solvent effect piezoelec PVDF TrFE thin film dissolution.

Polyvinylidene Fluoride (PVDF) and its co-polymer formulations, such as tri-fluoroethylene (TrFE) have been extensively researched as a thin flexible piezoelec. material for a wide range of applications, and new methods of synthesizing the material are continuously being investigated. Researchers have used various solvents to synthesize the PVDF film, yet the effects of these solvents on the piezoelec. properties have not been systematically investigated. The selection of an optimized solvent for polymer dissolution can affect film properties, which could lead to enhanced device performance for piezoelec.-based microsystems. Herein, several solvents were screened for the dissolution of PVDF-TrFE polymer to investigate the effect of solvents and to determine key properties of the solvents that influence the piezoelec. response, so further enhancements can be made in the future. This study investigated 14 different solvents with varying physicochem. properties. The thin films were characterized via X-ray diffraction and quasi-static piezometer measurements. This paper reports that the piezoelec. coefficient of the thin film was highly dependent on the solvent′s dipole moment. Our observation revealed that the solvent with the highest dipole moment that was able to completely dissolve the PVDF-TrFE powder produced the film with the highest piezoelec. coefficient The spin coated film decreased thickness with increasing spin speed, and the piezoelec. coefficient was not affected by the thickness of the film in the range of 1-5 μm.

Thin Solid Films published new progress about Boiling point. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Application of N-Methylformamide.

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

Wu, Ling-Nan published the artcileExperimental and kinetic study on the low-temperature oxidation of pyridine as a representative of fuel-N compounds, Formula: C2H5NO, the main research area is pyridine oxidation temperature kinetics.

The low-temperature oxidation (LTO) of pyridine was studied in a jet-stirred reactor over the temperature range of 700-1000 K at atm. pressure and equivalence ratio of 2.0. Mole fraction profiles of the reaction products were obtained based on mol. beam mass spectrometry and tunable vacuum UV synchrotron photoionization techniques. Hydrogen peroxide, methanamine, acetylenamine, ethenamine, acetaldimine, ethylamine, allyamine, and methylformamide were newly identified compared with previous studies of pyridine flame and pyrolysis. HCN was found to be the dominant N-containing species of pyridine LTO. Pyrrole, acrylonitrile, acetonitrile, and ammonia were also found at the same level of N2O and NO. Based on the new measurements and updated rate constants of several reactions including the H-abstractions of pyridine as well as the oxidation of ortho-pyridyl using d. functional theory calculations, a new pyridine LTO kinetic model consisting of 588 species and 3516 reactions was developed with a reasonable agreement with the exptl. results. In general, the predictions of the predominant species have been improved compared with the existing model. Rate-of-production anal. indicates that pyridine mainly consumes via C5H5N→C5H4N→C5H4NO2→HCN+CO+CH2CHC→O, and C5H5N→C5H5NO→C2H2+HCN+CH2CO. Sensitivity anal. shows that C5H4N+O2 = >C5H4NO2, and C5H5N+OH=C5H4N+H2O have significant promoting effect on pyridine consumption, while the reverse of C5H4N+HO2=C5H4NO+OH has strong inhibiting effect. The results will enrich the understanding of pyridine low-temperature oxidation mechanism, which can be applied to the fields of coal pre-treatment, staged combustion and mild combustion.

Combustion and Flame published new progress about Carbonization. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Formula: C2H5NO.

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

Hayat, Waseem published the artcileInsight into the degradation of methomyl in water by peroxymonosulfate, Application In Synthesis of 123-39-7, the main research area is methomyl peroxymonosulfate oxidative wastewater treatment.

Methomyl (MET) is a carbamate pesticide frequently used in agriculture, globally. Its high solubility makes it a potential water pollutant. MET can be removed by peroxymonosulfate (PMS)-based advanced oxidation processes. This study explains MET degradation by PMS-Only, pyrite (PyR)-PMS and zero-valent iron (ZVI)-PMS systems. The degradation by PMS-Only, PyR-PMS and ZVI-PMS systems was 85.4%, 94.9% and 87.0%, resp. The generation of reactive oxygen species (ROS) and their role in degradation was elucidated by ESR (EPR) and free-radical quenching analyses, resp. EPR anal. indicated the presence of sulfate (SO•-4) and hydroxyl (•OH) radicals. The degradation in PMS-Only and ZVI-PMS systems was not significantly inhibited by tert-Bu alc. (TBA) and methanol (MeOH), which suggests that the degradation in both systems was not majorly carried out by SO•-4 and •OH. However, furfuryl acid (FFA) resulted in reduced degradation by applied systems, which showed that singlet oxygen (1O2) was mainly responsible for degradation in all systems. These results showed that MET was majorly degraded by non-radical PMS oxidation PMS-Only system resulted in an almost equal degradation, compared with PyR-PMS and ZVI-PMS systems. So, detailed anal. was carried out for PMS-Only system. Hence, experiments were conducted to investigate the effect of PMS concentration, MET concentration, pH and temperature on the degradation by PMS-Only system, which showed that PMS-Only system was efficient from pH 5.0 to pH 9.0, and from 10.0 °C to 40.0 °C. Further, PMS-Only system has a potential for effective degradation in real waters because it resulted in 66.5%, 63.7% and 60.4% degradation in tap water, lake water and sewage water, resp.

Journal of Environmental Chemical Engineering published new progress about Drinking waters. 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

Lu, Nan published the artcileNon-aqueous electrophoresis integrated with electrospray ionization mass spectrometry on a thiol-ene polymer-based microchip device, Synthetic Route of 123-39-7, the main research area is electrophoresis integrated electrospray ionization mass spectrometry thiol ene polymer; microchip device; Electrospray interface; Microfluidics; Non-aqueous electrophoresis; Thiol-ene polymers.

Abstract: Non-aqueous capillary electrophoresis (NACE) on microfluidic chips is still a comparatively little explored area, despite the inherent advantages of this technique and its application potential for, in particular, lipophilic compounds A main reason is probably the fact that implementation of NACE on microchips largely precluded the use of polymeric substrate materials. Here, we report non-aqueous electrophoresis on a thiol-ene-based microfluidic chip coupled to mass spectrometry via an on-chip ESI interface. Microchips with an integrated ESI emitter were fabricated using a double-molding approach. The durability of thiol-ene, when exposed to different organic solvents, was investigated with respect to swelling and decomposition of the polymer. Thiol-ene exhibited good stability against organic solvents such as methanol, ethanol, N-methylformamide, and formamide, which allows for a wide range of background electrolyte compositions The integrated ESI emitter provided a stable spray with RSD% of the ESI signal ≤8%. Separation efficiency of the developed microchip electrophoresis system in different non-aqueous buffer solutions was tested with a mixture of several drugs of abuse. Ethanol- and methanol-based buffers provided comparable high theor. plate numbers (≈ 6.6 x 104-1.6 x 105 m-1) with ethanol exhibiting the best separation efficiency. Direct coupling of non-aqueous electrophoresis to mass spectrometry allowed for fast anal. of hydrophobic compounds in the range of 0.1-5μg mL-1 and 0.2-10μg mL-1 and very good sensitivities (LOD ≈ 0.06-0.28μg mL-1; LOQ ≈ 0.20-0.90μg mL-1). The novel combination of non-aqueous CE on a microfluidic thiol-ene device and ESI-MS provides a mass-producible and highly versatile system for the anal. of, in particular, lipophilic compounds in a wide range of organic solvents. This offers promising potential for future applications in forensic, clin., and environmental anal.

Analytical and Bioanalytical Chemistry published new progress about Electrophoresis. 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

Hansch, Corwin published the artcileA quantitative structure-activity relationship and molecular graphics analysis of hydrophobic effects in the interactions of inhibitors with alcohol dehydrogenase, Formula: C2H3F2NO, the main research area is alc dehydrogenase inhibitor QSAR; liver alc dehydrogenase inhibitor QSAR; structure activity alc dehydrogenase inhibitor.

An anal. of the Ki values of pyrazoles, phenylacetamides, formylbenzylamines, and acetamides acting on liver alc. dehydrogenase (ADH) yielded quant. structure-activity relations (QSAR) having a linear dependency on octanol-water partition coefficients (P). The average coefficient and standard deviation with the log P term for 6 different QSARs was 0.96. This suggested complete desolvation of the substituents (directly comparable to partitioning into octanol) on binding to the enzyme. A study of a mol. graphics model of ADH constructed from x-ray crystallog. coordinates showed that the substituents are engulfed in a long hydrophobic channel which is so narrow that water of solvation must be removed from them in the binding process.

Journal of Medicinal Chemistry published new progress about Enzyme kinetics. 359-38-6 belongs to class amides-buliding-blocks, name is 2,2-Difluoroacetamide, and the molecular formula is C2H3F2NO, Formula: C2H3F2NO.

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

Donetti, Arturo published the artcileN-(Fluoroethyl)(imidazolylphenyl)formamidines. The issue of the active species of mifentidine, SDS of cas: 359-38-6, the main research area is fluoroethylaminomethyleneaminophenylimidazole preparation antihistaminic; mifentidine fluorinated analog antihistaminic; substituent fluorine mifentidine analog; basicity fluorinated analog mifentidine.

(Imidazolylphenyl)formamidines I (R = CH2F, CHF2, CF3) were prepared to test the effect of F substitution on basicity and, then, on H2-antagonist affinity in comparison with I (R = Me) taken as a model of mifentidine. Imidazolylphenyl isothiocyanate, obtained by reaction of 4-(aminophenyl)imidazole with CS2 and ClCO2Et, was condensed with RCH2NH2.HCl to give thioureas. Desulfurization of these thioureas by Raney Ni furnished I. Increasing F substitution in I decreased the basicity of the formamidino group substantially while having a modest effect on the imidazole portion. Affinity at the H2 receptors, evaluated from antagonism of histamine-stimulated chronotropic response on guinea pig atria, increased with F substitution. Thus, H2-receptor antagonist affinity in the mifentidine series is mostly dependent on the availability of the neutral species, supporting the hypothesis that mifentidine acts through the neutral species.

Journal of Medicinal Chemistry published new progress about Antihistamines. 359-38-6 belongs to class amides-buliding-blocks, name is 2,2-Difluoroacetamide, and the molecular formula is C2H3F2NO, SDS of cas: 359-38-6.

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

Meng, Nannan published the artcileElectrosynthesis of formamide from methanol and ammonia under ambient conditions, HPLC of Formula: 123-39-7, the main research area is formamide electrochem oxidation optical property density functional theory.

Electrochem. conversion of abundant carbon- and nitrogen-containing small mols. into high-valued organonitrogen compounds is alluring to reducing current dependence on fossil energy. Here we report a single-cell electrochem. oxidation approach to transform methanol and ammonia into formamide under ambient conditions over Pt electrocatalyst that provides 74.26% selectivity from methanol to formamide and a Faradaic efficiency of 40.39% at 100 mA cm-2 c.d., gaining an economic advantage over conventional manufacturing based on techno-economic anal. A 46-h continuous test performed in the flow cell shows no performance decay. The combined results of in situ experiments and theor. simulations unveil the C-N bond formation mechanism via nucleophilic attack of NH3 on an aldehyde-like intermediate derived from methanol electrooxidation This work offers a way to synthesize formamide via C-N coupling and can be extended to substantially synthesize other value-added organonitrogen chems. (e.g., acetamide, propenamide, formyl methylamine).

Nature Communications published new progress about Binding energy. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, HPLC of Formula: 123-39-7.

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

Ma, Xiaohui published the artcileA density functional theory study of the molecular interactions between a series of amides and sulfuric acid, Safety of N-Methylformamide, the main research area is density functional theory mol interaction amide sulfuric acid; Amides; Clusters; Evaporation rate; Hydrogen bond.

Amides, a class of nitrogen-containing organic pollutants in the atm., may affect the formation of atm. aerosols by the interactions with sulfuric acid. Here, the mol. interactions of sulfuric acid with formamide, methylformamide, DMF, acetamide, methylacetamide and dimethylacetamide was investigated by d. functional theory. Geometry optimization and Gibbs free energy calculation were carried out at M06-2X/6-311++G(3df,3pd) level. The results indicate that the addition of amides to H2SO4 might have a promoting effect on atm. new particle formation at 298.15 K and 1 atm. In the initial stage of new particle formation, the binding capacity of amides and sulfuric acid is stronger than ammonia, but weaker than methylamine. It is worth noting that the trans-methylacetamide could have similar capabilities of stabilizing sulfuric acid as dimethylamine. In the presence of water, amides are found to only have a weak enhancement capability on new particle formation. In addition, we can infer from evaporation rate that the small mol. clusters of formamide and sulfuric acid may be more energetically favorable than macromol. clusters.

Chemosphere published new progress about Binding energy. 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