Category: 123-39-7

Cernicharo, J. published the artcileBroad-band high-resolution rotational spectroscopy for laboratory astrophysics, Application In Synthesis of 123-39-7, the main research area is laboratory astrophysics broad band high resolution rotational spectra; Methods: laboratory: molecular; Molecular processes; Plasmas; line: identification; molecular data.

We present a new exptl. set-up devoted to the study of gas phase mols. and processes using broad-band high spectral resolution rotational spectroscopy. A reactor chamber is equipped with radio receivers similar to those used by radio astronomers to search for mol. emission in space. The whole range of the Q (31.5-50 GHz) and W bands (72-116.5 GHz) is available for rotational spectroscopy observations. The receivers are equipped with 16 × 2.5 GHz fast Fourier transform spectrometers with a spectral resolution of 38.14 kHz allowing the simultaneous observation of the complete Q band and one-third of the W band. The whole W band can be observed in three settings in which the Q band is always observed Species such as CH3CN, OCS, and SO2 are detected, together with many of their isotopologues and vibrationally excited states, in very short observing times. The system permits automatic overnight observations, and integration times as long as 2.4 × 105 s have been reached. The chamber is equipped with a radiofrequency source to produce cold plasmas, and with four UV lamps to study photochem. processes. Plasmas of CH4, N2, CH3CN, NH3, O2, and H2, among other species, have been generated and the mol. products easily identified by the rotational spectrum, and via mass spectrometry and optical spectroscopy. Finally, the rotational spectrum of the lowest energy conformer of CH3CH2NHCHO (N-ethylformamide), a mol. previously characterized in microwave rotational spectroscopy, has been measured up to 116.5 GHz, allowing the accurate determination of its rotational and distortion constants and its search in space.

Astronomy & Astrophysics published new progress about Density Role: PEP (Physical, Engineering or Chemical Process), PRP (Properties), PROC (Process). 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

Kumar, Rashmi published the artcileMeasurement of the Proton Affinities of a Series of Mono- and Biradicals of Pyridine, Formula: C2H5NO, the main research area is pyridine monoradical diradical proton affinity.

The proton affinity (PA) of a neutral mol. is defined as the neg. of the enthalpy change for the gas-phase reaction between a proton and the neutral mol. to produce the (charged) conjugate acid of the mol. PA is a fundamental property that is related to the structure of a mol. and affects its reactivity. Very few PA values are available for basic organic monoradicals and none for biradicals. Here, the PA values for several σ-type carbon-centered pyridine-based monoradicals and biradicals have been exptl. determined by monitoring proton transfer from the protonated mono- and biradicals to reference bases with known proton affinities as a function of time in Fourier-transform ion cyclotron resonance (FT-ICR) and linear quadrupole ion trap (LQIT) mass spectrometers. A procedure was developed for both instruments that permits differentiation between exo- and endothermic proton transfer reactions. The PA values of all the (bi)radicals studied were found to be lower than that of pyridine. This is rationalized based on the electron-withdrawing nature of the radical site(s). Thus, the PA values decrease in the order: pyridine > monoradicals > biradicals. The PA values of the monoradicals were also found to increase (making the protonated radicals less acidic) as the distance between the basic nitrogen atom and the radical site increases. Similar behavior was found for the biradicals, with one exception: 3,5-didehydropyridine has a larger PA (215.3 ± 3.3 kcal mol-1) than 3,4-didehydropyridine (PA = 213.4 ± 3.3 kcal mol-1) even though the latter biradical has one radical site farther away from the basic nitrogen atom. Quantum chem. calculations of the PAs of the (bi)radicals are in reasonably good agreement with the exptl. determined values. At the DFT (B3LYP), CCSD(T), and CASPT2 levels of theory, the mean unsigned errors are 2.3, 1.7, and 2.1 kcal mol-1.

Journal of the American Chemical Society published new progress about Collision-induced dissociation. 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

Wingborg, Niklas published the artcileHeat of Formation of ADN-Based Liquid Monopropellants, Safety of N-Methylformamide, the main research area is ammonium dinitramide liquid monopropellant heat formation.

Energetic ionic liquids have obtained substantial attention the last decades as less toxic, or green, monopropellants to replace the carcinogenic and toxic hydrazine. Among the most promising hydrazine substitutes are propellants based on ammonium dinitramide, ADN, dissolved in a fuel/water mixture These types of propellants are single phase mixtures, and thus their heats of formation are influenced by the heats of solution and heats of mixing of the resp. components used. These enthalpy contributions have been measured for three different ADN-based propellants (LMP-103S, FLP-106 and FLP-107) and their specific impulses have been calculated The results show that ADN heat of solution must be considered in order to accurately calculate the specific impulse.

Propellants, Explosives, Pyrotechnics published new progress about Enthalpy Role: PEP (Physical, Engineering or Chemical Process), PRP (Properties), PROC (Process). 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

Cobos, Ana published the artcileSolid-liquid equilibria and excess enthalpies in binary mixtures of acetophenone with some aliphatic amides, Synthetic Route of 123-39-7, the main research area is acetophenone aliphatic amide solid liquid equilibrium excess enthalpy.

Solid-liquid equilibrium for the binary systems of acetophenone and {N-methylformamide, or N,N-dimethylformamide, or N,N-dimethylacetamide, or N-methyl-2-pyrrolidone} were determined by the cloud-point and DSC techniques. For the same systems, excess enthalpies were measured at 293.15 K and 308.15 K by the titration calorimetry. Both types of data were correlated by the Redlich-Kister equation. The description of the solid-liquid equilibrium incorporated measured excess enthalpies. The results of the prediction performed by the modified UNIFAC model were compared with the exptl. data. The observed trends and differences between systems were discussed.

Journal of Molecular Liquids published new progress about Binary mixtures. 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

Cha, Xingchang published the artcileLiquid-Liquid Equilibrium for Ternary Systems of N-Methylformamide + Pyrrole/Indole + Alkanes at 298.15 K: Phase Equilibrium Measurement and Correlation, Recommanded Product: N-Methylformamide, the main research area is liquid liquid equilibrium ternary system methylformamide pyrrole indole alkane.

For the purpose of separating nitrogen compounds, pyrrole and indole, N-methylformamide (NMF) was selected as the extractive solvent. The liquid-liquid equilibrium (LLE) data for {NMF + pyrrole/indole + alkanes} systems were measured at 298.15 K under atm. pressure of 101.3 kPa. The triangular diagrams of the above eight systems, {NMF + pyrrole/indole + n-hexane/n-heptane/n-decane/n-dodecane}, were classified as Treybal’s type I. Meanwhile, the nonrandom two-liquid (NRTL) and universal quasi-chem. (UNIQUAC) activity coefficient models were applied to correlate the LLE data, and the UNIQUAC model shows better agreement than the NRTL model. In addition, the distribution constant and selectivity factor were calculated on the basis of the exptl. data and utilized to investigate the extraction capabilities of NMF for pyrrole and indole.

Journal of Chemical & Engineering Data published new progress about Extractants. 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

Ostroushko, A. A. published the artcileInteraction of Low-Molecular Compounds with Nanoclusters: Thermodynamics, Relationship with Dielectric Permittivity and Polarizability of Molecules, Magic Numbers, Research Prospects, Safety of N-Methylformamide, the main research area is low mol compound nanocluster thermodn dielec permittivity; polarizability mol magic number research prospect.

The enthalpies of interactions of various organic compounds with nanocluster molybdenum-containing polyoxometalates have been studied exptl. Substances with dielec. permittivity varying within a wide range were chosen. The dependence of enthalpy was found to be sign-variable, with a transition from endothermal to exothermal effects in the range of permittivity 15-17. Similar tendencies with an extremum or inflection at permittivity of 15-17 were found for a number of reference physicochem. parameters (boiling and m.ps., enthalpies of these processes, enthalpy of formation, viscosity, heat capacity) of a wide range of organic and some inorganic compounds The general nature of these tendencies may be a basis for further development of modern concepts about the mechanisms of intermol. interaction.

Russian Journal of Physical Chemistry A 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, Safety of N-Methylformamide.

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

Biswas, Sohag published the artcileAqueous hydroxyl group as the vibrational probe to access the hydrophobicity of amide derivatives, Formula: C2H5NO, the main research area is methylformamide water solvation mol rotation hydrogen bond vibrational spectra.

First principles mol. dynamics (FPMD) simulations of relatively dilute aqueous solutions of N-methylformamide (NMF), N, N-dimethylacetamide (DMA), N-methylacetamide (NMA) were carried out to elucidate the effects of variation of hydrophobicity of amide mols. on structure, dynamics and spectral properties of solvating water mols. A quant. anal. of dangling OH groups of water mols., one of the consequences of hydrophobicity, around the amide mols. was performed to explore the structure of surrounding water mols. We observe that DMA has the most hydrophobic character among the three amide mols.; the lifetime of dangling OH mode of water mols. and the number of such modes are found to be more inside the solvation shell of DMA as compared to NMA and NMF mols. Overall this lifetime is more inside the solvation shell of amides compared to the bulk water mols. for all aqueous solutions of amides. Rotational dynamics calculation suggests significant retardation of OH bonds of water near the amide oxygen atom (O) due to the Ow-Hw···O strong hydrogen bonds. A moderate slowdown of reorientational dynamics is also observed for OH modes that are close to the hydrophobic surface of DMA in its aqueous solution Vibrational d. of states (VDOS) and frequency distribution calculations point out the higher average stretching frequency (∼3600-3850 cm-1) of free OH groups. Hydrogen bond lifetime calculations conceive that DMA, having three Me groups, makes stronger hydrogen bonds through the C=O moiety. Vibrational spectral diffusion of bulk water and solvation shell water mols. were also calculated in combination with wavelet transform and frequency-frequency autocorrelation functions. The C=O group affected OH stretching frequency bands for aqueous solutions of NMF and NMA mols. are more pronounced than that of DMA. However, N-H affected OH frequency bands are less pronounced for NMA and DMA due to the presence of more number of hydrophobic Me groups. Going from NMF to DMA, the OH frequency bands inside the amide solvation shells shift towards the higher value due to the enhancement of hydrophobicity. The vibrational spectral diffusion of OH modes around C=O and N-H (N for DMA) groups, as well as for bulk water mols., is also investigated. Three time scales were found for these calculations for all the cases. The fast time scales in the range ∼50-100 fs are due to the amide-water intact hydrogen bonding, and two slower time scales in the range ∼0.6-3.90 ps and ∼10-20 ps were found. The time scales in the range of ∼0.6 to 3.90 ps can be attributed to carbonyl-water and N-H-water hydrogen bonding, and the very long time scales are due to the escape dynamics water mols. from the solvation shell of C=O and N-H (N for DMA) groups.

Journal of Molecular Liquids published new progress about Bond length. 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

Dirin, Dmitry N. published the artcileMicrocarrier-Assisted Inorganic Shelling of Lead Halide Perovskite Nanocrystals, Formula: C2H5NO, the main research area is microcarrier assisted shelling lead halide perovskite nanocrystal; core/shell; lead halide perovskite; luminescence; nanocrystals; stability.

The conventional strategy of synthetic colloidal chem. for bright and stable quantum dots has been the production of epitaxially matched core/shell heterostructures to mitigate the presence of deep trap states. This mindset has been shown to be incompatible with lead halide perovskite nanocrystals (LHP NCs) due to their dynamic surface and low m.p. Nevertheless, enhancements to their chem. stability are still in great demand for the deployment of LHP NCs in light-emitting devices. Rather than contend with their attributes, we propose a method in which we can utilize their dynamic, ionic lattice and uniquely defect-tolerant band structure to prepare non-epitaxial salt-shelled heterostructures that are able to stabilize these materials against their environment, while maintaining their excellent optical properties and increasing scattering to improve out-coupling efficiency. To do so, anchored LHP NCs are first synthesized through the heterogeneous nucleation of LHPs onto the surface of microcrystalline carriers, such as alkali halides. This first step stabilizes the LHP NCs against further merging, and this allows them to be coated with an addnl. inorganic shell through the surface-mediated reaction of amphiphilic Na and Br precursors in apolar media. These inorganically shelled NC@carrier composites offer significantly improved chem. stability toward polar organic solvents, such as γ-butyrolactone, acetonitrile, N-methylpyrrolidone, and trimethylamine, demonstrate high thermal stability with photoluminescence intensity reversibly dropping by no more than 40% at temperatures up to 120 °C, and improve compatibility with various UV-curable resins. This mindset for LHP NCs creates opportunities for their successful integration into next-generation light-emitting devices.

ACS Nano published new progress about Band structure. 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

Zhang, Qing published the artcileAltering microbial communities: A possible way of lactic acid bacteria inoculants changing smell of silage, Quality Control of 123-39-7, the main research area is lactic acid bacteria stylo rice straw silage.

Silage is traditionally and globally used as an important feed source for ruminants. The smell of silage affects not only feed intake of animals but also the milk flavor and quality. Stylo and rice straw were ensiled with or without a Lactobacillus plantarum strain (LP) for 30 days. Microbial communities were detected by Illumina HiSeq sequencing method and volatile chems. for the smell features were also analyzed using a metabolomics approach. The addition of LP decreased (P < 0.05) weight loss, pH, ammonia-N content, butyric acid content and increased (P < 0.05) lactic acid content of the two silages. Totally, 117 volatile chems. were identified in the two silages, including 45 esters, 16 terpenes, 12 aromatics, 10 alc., 9 alkanes, 8 heterocyclic compounds, 7 ketones, 4 aldehydes, 3 acids, 2 amines and 1 phenol. In stylo silage, 13 chems. including 1-(2-hydroxy-5-methylphenyl)-ethanone, 1-hexanol, tetradecanoic acid, Et ester, vinyl trans-cinnamate, 3-methyl-1-butanol, Bu caprate, Bu benzoate, N-methyl-formamide, 3-phenylpropanol, phenylethyl alc., butanoic acid, Bu ester, propanoic acid, Et ester and 3-(1-methylethyl)-oxetane were downregulated by LP. In rice straw silage, 6 volatile chems. including propanoic acid, Bu ester, propanoic acid, hexyl ester, 1-(2-hydroxy-5-methylphenyl)-ethanone, (4-methoxyphenyl)-hydrazine, 4-ethyl-2-methoxy-phenol and 1-(2,4-dihydroxyphenyl)-ethanone were downregulated by LP. Almost all these chems. were pos. correlated (P < 0.05) with the relative abundance of Kosakonia, Enterobacter, Lachnoclostridium and Nigrospora, and were neg. correlated (P < 0.05) with the relative abundance of Lactobacillus, Methylobacterium, Sphingomonas. In conclusion, microbiota has influence on volatile metabolites of silages. Lactic acid bacteria inoculants could alter the smell by changing microbial communities of the silage. This study provides a new insight into intrinsic characteristics related to smell of silages and a potential way to change. Animal Feed Science and Technology published new progress about Aldehydes Role: BUU (Biological Use, Unclassified), BIOL (Biological Study), USES (Uses). 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

Metzger, Eric D. published the artcileHighly Selective Heterogeneous Ethylene Dimerization with a Scalable and Chemically Robust MOF Catalyst, Computed Properties of 123-39-7, the main research area is ethylene dimerization scalable robust MOF catalyst.

Metal-organic frameworks (MOFs) hold great promise as structurally tunable catalysts capable of high selectivity in the solid state, yet their comparatively high cost and often limited stability remain significant concerns for their commercialization as heterogeneous catalysts. Here, we report detailed X-ray absorption spectroscopy studies of Co- and Ni-MFU-4l, a class of highly selective MOF catalysts for olefin upgrading, and reveal mechanisms that lead to their deactivation. We further show that Ni-CFA-1, a more scalable and economical alternative to Ni-MFU-4l, reproduces both the local coordination structure and the high selectivity of the latter in ethylene dimerization catalysis. Under optimal conditions, Ni-CFA-1 activated by MMAO-12 achieves a turnover frequency of 37100 per h and a selectivity of 87.1% for 1-butene, a combination of activity, selectivity, and affordability that is unmatched among heterogeneous ethylene dimerization catalysts. Ni-CFA-1 retains its high activity for at least 12 h in a one-liter semibatch reactor, offering a strategy toward robust and scalable MOFs for industrial catalysis.

ACS Sustainable Chemistry & Engineering published new progress about Alkenes, C4 Role: BYP (Byproduct), IMF (Industrial Manufacture), PREP (Preparation). 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