Tag: M.W=50-100

Gregory, Kasimir P. published the artcileA quantum chemical molecular dynamics repository of solvated ions, Computed Properties of 123-39-7, the main research area is IonSolvR quantum chem mol dynamics repository solvated ion.

The importance of ion-solvent interactions in predicting specific ion effects in contexts ranging from viral activity through to electrolyte viscosity cannot be underestimated. Moreover, investigations of specific ion effects in nonaqueous systems, highly relevant to battery technologies, biochem. systems and colloid science, are severely limited by data deficiency. Here, we report IonSolvR – a collection of more than 3,000 distinct nanosecond-scale ab initio mol. dynamics simulations of ions in aqueous and non-aqueous solvent environments at varying effective concentrations D. functional tight binding (DFTB) is used to detail the solvation structure of up to 55 solutes in 28 different protic and aprotic solvents. DFTB is a fast quantum chem. method, and as such enables us to bridge the gap between efficient computational scaling and maintaining accuracy, while using an internally-consistent simulation technique. We validate the database against exptl. data and provide guidance for accessing individual IonSolvR records.

Scientific Data published new progress about Databases (IonSolvR). 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

Chong, Delano P. published the artcileCalculation of reliable non-resonant Kα X-ray emission spectra of organic molecules and other small molecules, Quality Control of 123-39-7, the main research area is K shell ionization energy x ray emission spectra.

For reliable calculation of vertical ionization energies (VIEs) of both core and valence electrons of gas-phase organic mols. and other small mols., we developed DFT procedures in 1999 and 2009. The difference between core and valence VIEs give the energies for X-ray emission spectra (XES). The dipole matrix elements between core and valence electrons required for calculation of the XES intensities are now easily available. The simple procedure for calculation of reliable XES is demonstrated by comparison with known XES for H2O(g), NH3(g), CO(g), CO2(g), N2(g), and NNO(g). Consequently, the XES of H2CO(g), formamide(g), 1-nitrosamine(g), N-methylformamide(g), 1-nitrosoaziridine(g), and oxirane(g) are predicted with confidence.

Canadian Journal of Chemistry published new progress about Ionization potential. 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

Samuilov, A. Ya. published the artcileCatalytic Metathesis of N-Methylformamide with Dimethyl Carbonate by Alcohol Associates, SDS of cas: 123-39-7, the main research area is methylformamide dimethyl carbonate alc catalytic metathesis.

The mechanism of N-methylformamide metathesis with di-Me carbonate, which leads to the formation of N,O-di-Me carbamate, is studied using the quantum-chem. B3LYP/6-311++G(df,p) approach. The reaction consists of three stages: the conversion of formamide to iminol; the adding of di-Me carbonate at the azomethine bond of iminol; and decomposition of the resulting product into carbamate and Me formate. The second stage limits the rate of interaction. All stages proceed through concerted cyclic transition state, and all of them are catalyzed efficiently by a monomer and a dimer of methanol.

Russian Journal of Physical Chemistry A published new progress about Activation enthalpy. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, SDS of cas: 123-39-7.

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

Yuan, Sitian published the artcileFe(acac)2/TBHP-promoted synthesis of 11-functionalized dibenzodiazepines via alkoxycarbonylation and carboxamidation of o-isocyanodiaryl amines, COA of Formula: C2H5NO, the main research area is dibenzodiazepine carboxylate carboxamide preparation; isocyanodiaryl amine alkoxycarbonylation carboxamidation.

A radical addition/cyclization reaction of o-isocyanodiaryl amines has been developed for the efficient synthesis of potentially bioactive dibenzo[b,e][1,4]diazepine-11-carboxylates and dibenzo[b,e][1,4]diazepine-11-carboxamides. This Fe(acac)2/TBHP-promoted radical cascade process involves an unexplored isocyanide addition and the following cyclization to form 11-functionalized dibenzodiazepines. Moreover, the alkoxycarbonylation and carboxamidation of o-isocyanodiaryl amines show broad substrate scope and good functional group compatibility under mild conditions.

Chemical Communications (Cambridge, United Kingdom) published new progress about Alkoxycarbonylation. 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

Jacob, Stephane published the artcileHigh-performance flexible thermoelectric modules based on high crystal quality printed TiS2/hexylamine, Product Details of C2H5NO, the main research area is titanium sulfide hexylamine thermoelec module thermal conductivity; 105 Low-Dimension (1D/2D) materials; 206 Energy conversion / transport / storage / recovery; 210 Thermoelectronics / Thermal transport / insulators; 50 Energy Materials; TiS2/hexylamine; exfoliation; layered structure; printed thermoelectrics; thin films.

Printed electronics implies the use of low-cost, scalable, printing technologies to fabricate electronic devices and circuits on flexible substrates, such as paper or plastics. The development of this new electronic is currently expanding because of the emergence of the internet-of-everything. Although lot of attention has been paid to functional inks based on organic semiconductors, another class of inks is based on nanoparticles obtained from exfoliated 2D materials, such as graphene and metal sulfides. The ultimate scientific and technol. challenge is to find a strategy where the exfoliated nanoparticle flakes in the inks can, after solvent evaporation, form a solid which displays performances equal to the single crystal of the 2D material. In this context, a printed layer, formed from an ink composed of nano-flakes of TiS2 intercalated with hexylamine, which displays thermoelec. properties superior to organic intercalated TiS2 single crystals, is demonstrated for the first time. The choice of the fraction of exfoliated nano-flakes appears to be a key to the forming of a new self-organized layered material by solvent evaporation The printed layer is an efficient n-type thermoelec. material which complements the p-type printable organic semiconductors The thermoelec. power factor of the printed TiS2/hexylamine thin films reach record values of 1460μW m-1 K-2 at 430 K, this is considerably higher than the high value of 900μW m-1 K-2 at 300 K reported for a single crystal. A printed thermoelec. generator based on eight legs of TiS2 confirms the high-power factor values by generating a power d. of 16.0 W m-2 at ΔT = 40 K.

Science and Technology of Advanced Materials published new progress about Additive manufacturing. 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

Colzi, L. published the artcileThe GUAPOS project. II. A comprehensive study of peptide-like bond molecules, Category: amides-buliding-blocks, the main research area is galaxy mol cloud continuum energy level simulation modeling.

Peptide-like bond mols., which can take part in the formation of proteins in a primitive Earth environment, have been detected only towards a few hot cores and hot corinos up to now. We present a study of HNCO, HC(O)NH2, CH3NCO, CH3C(O)NH2, CH3NHCHO, CH3CH2NCO, NH2C(O)NH2, NH2C(O)CN, and HOCH2C(O)NH2 towards the hot core G31.41+0.31. The aim of this work is to study these species together to allow a consistent study among them. We have used the spectrum obtained from the ALMA 3mm spectral survey GUAPOS, with a spectral resolution of ∼0.488MHz (∼1.3-1.7 km s-1) and an angular resolution of 1.′′2 x 1.′′2 (∼4500 au), to derive column densities of all the mol. species presented in this work, together with 0.′′2 x 0.′′2 (∼750 au) ALMA observations from another project to study the morphol. of HNCO, HC(O)NH2, and CH3C(O)NH2. We have detected HNCO, HC(O)NH2, CH3NCO, CH3C(O)NH2, and CH3NHCHO, but no CH3CH2NCO, NH2C(O)NH2, NH2C(O)CN, or HOCH2C(O)NH2. This is the first time that these mols. have been detected all together outside the Galactic center. We have obtained mol. fractional abundances with respect to H2 from 10-7 down to a few 10-9 and abundances with respect to CH3OH from 10-3 to ∼4 x 10-2, and their emission is found to be compact (∼2′′, i.e. ∼7500 au). From the comparison with other sources, we find that regions in an earlier stage of evolution, such as pre-stellar cores, show abundances at least two orders of magnitude lower than those in hot cores, hot corinos, or shocked regions. Moreover, mol. abundance ratios towards different sources are found to be consistent between them within ∼1 order of magnitude, regardless of the phys. properties (e.g. different masses and luminosities), or the source position throughout the Galaxy. Correlations have also been found between HNCO and HC(O)NH2 as well as CH3NCO and HNCO abundances, and for the first time between CH3NCO and HC(O)NH2, CH3C(O)NH2 and HNCO, and CH3C(O)NH2 and HC(O)NH2 abundances. These results suggest that all these species are formed on grain surfaces in early evolutionary stages of mol. clouds, and that they are subsequently released back to the gas phase through thermal desorption or shock-triggered desorption.

Astronomy & Astrophysics published new progress about Continuum energy level. 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

Pople, J. A. published the artcileMolecular orbital theory of the electronic structure of organic compounds. II. Spin densities in paramagnetic species, SDS of cas: 359-38-6, the main research area is electronic structure organic; spin densities paramagnetics; paramagnetics spin densities.

A recent version of approx. self-consistent mol. orbital theory (intermediate neglect of differential overlap) is used to calculate electron spin d. distributions and nuclear hyperfine constants in paramagnetic organic radicals and ions. Calculated hyperfine constants agree with exptl. values in most cases. Since all valence electrons are handled explicitly, the method is not restricted to π-electron systems. 26 references.

Journal of the American Chemical Society published new progress about Electron configuration. 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

Townsend, Tanya M. published the artcileDehydrogenative Synthesis of Carbamates from Formamides and Alcohols Using a Pincer-Supported Iron Catalyst, Related Products of amides-buliding-blocks, the main research area is carbamate preparation; formamide alc dehydrogenative coupling reaction iron catalyst.

The pincer-ligated iron complex (iPrPNP)Fe(H)(CO) [iPrPNP- = N(CH2CH2PiPr2)2-] is an active catalyst for the dehydrogenative synthesis of N-alkyl- and N-aryl-substituted carbamates RNHC(O)OR1 (R = Me, Ph, Bn, etc.; R1 = Me, Cy, Bn, etc.) from formamides RNHCHO and alcs. R1OH. The reaction is compatible with industrially relevant N-alkyl formamides, as well as N-aryl formamides, and 1°, 2°, and benzylic alcs. Mechanistic studies indicate that the first step in the reaction is the dehydrogenation of the formamide to a transient isocyanate by (iPrPNP)Fe(H)(CO). The cyclohexyl isocyanate then reacts with the alc. to generate the carbamate. However, in a competing reaction, the isocyanate such as benzyl isocyanate, cyclohexyl isocyanate undergoes a reversible cycloaddition with (iPrPNP)Fe(H)(CO) to generate an off-cycle species, which is the resting state in catalysis. Stoichiometric experiments indicate that high temperatures are required in catalysis to facilitate the release of the isocyanate from the cycloaddition product I (R2 = Bn, Cy). Several other off-cycle processes that occur in catalysis, such as the 1,2-addition of the formamide or alc. substrate across the Fe-N bond of (iPrPNP)Fe(H)(CO) were also identified. It has already been demonstrated that the transient isocyanate generated from dehydrogenation of the formamide can be trapped with amines to form ureas and, in principle, the isocyanate could also be trapped with thiols to form thiocarbamates. Competition experiments indicate that trapping of the transient isocyanate with cyclohexanamine to produce 1,3-dicyclohexylurea is faster than trapping with an alc. to produce carbamates and thus ureas can be formed selectively in the presence of alcs. In contrast, thiols such as benzylthiol, cyclohexanethiol bind irreversibly to the iron catalyst through 1,2 addition across the Fe-N bond of (iPrPNP)Fe(H)(CO), and it is not possible to produce thiocarbamates. Overall, the mechanistic studies provide general guidelines for facilitating dehydrogenative coupling reactions using (iPrPNP)Fe(H)(CO) and related catalysts.

ACS Catalysis published new progress about 1,2-Addition reaction. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Related Products of amides-buliding-blocks.

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

Gholami, Peyman published the artcileFacile hydrothermal synthesis of novel Fe-Cu layered double hydroxide/biochar nanocomposite with enhanced sonocatalytic activity for degradation of cefazolin sodium, Related Products of amides-buliding-blocks, the main research area is iron copper layered double hydroxide biochar nanocomposite; nanocomposite sonocatalytic activity cefazolin sodium degradation; Advanced water treatment; Antibiotic degradation; Emerging pollutants; Fe-Cu-LDH/biochar; Nanocomposite.

This study reports the successful synthesis of Fe-Cu layered double hydroxide (Fe-Cu-LDH) /biochar (BC) nanocomposite by a hydrothermal method. The sonocatalytic performance of Fe-Cu-LDH/BC nanocomposite was investigated for the degradation of cefazolin sodium (CFZ), as a model emerging contaminant, from the solution The physico-chem. properties of the synthesized samples were analyzed by X-ray diffraction (XRD), SEM (SEM), energy-dispersive x-ray spectroscopy (EDX), Brunauer-Emmett-Teller (BET), high-resolution transmission electron microscopy (HRTEM), XPS, Fourier transform IR (FT-IR), and UV-Vis diffuse reflectance spectroscopy (DRS) analyses. The best sonocatalytic efficiency of 97.6% was achieved by using 1.0 g/L sonocatalyst, 0.1 mM CFZ, and an ultrasonic power of 300 W at pH = 6.5 (natural) within 80 min. Addnl., the effects of the addition of various oxidants, dissolved gases, and organic and inorganic scavengers on the degradation of CFZ were studied. Moreover, the possible sonocatalytic mechanism of the sonochem. degradation of CFZ in the presence of Fe-Cu-LDH/BC sonocatalyst was proposed based on the results of GC-MS anal. The mineralization of CFZ solution was evaluated using COD and IC analyses. Finally, the reusability test of Fe-Cu-LDH/BC nanocomposite in the CFZ degradation revealed that almost 9% drop occurred after five successive cycles.

Journal of Hazardous Materials published new progress about Adsorption (isotherm). 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Related Products of amides-buliding-blocks.

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

Zhang, Peng published the artcileStress driven micron- and nano-scale wrinkles as a new class of transport pathways of two-dimensional laminar membranes towards molecular separation, Related Products of amides-buliding-blocks, the main research area is graphene oxide nanosheet two dimensional laminar membrane mol separation.

Narrow and tortuous interstitial paths through parallelly oriented interlayer spacings hinder the practical viability of 2D laminar membranes due to the limited membrane permeance. Ubiquitous stress involved wrinkling morphologies of biol. tissues inspire us to exploit spontaneously formed wrinkles for facilitating transmembrane mol. transport. Herein, a stress driven wrinkle engineering methodol. is proposed for manipulating micron- and nano-scale wrinkles as a new class of transport pathways of GO membranes. Micron-scale wrinkles of GO laminates are initiated by capillary stress via good solvents evaporation, while nano-scale wrinkles of GO nanosheets are induced by entropy stress via poor solvents resolvation. The deliberately tailored GO membranes possess nanoarchitectures with both high porous volume and low defective degree, thus achieving remarkable mol. separation performances (water permeance of ∼69.2 L m-2 h-1 bar-1and dye rejection of >98%). This work offers a straightforward exptl. strategy for designing high-performance 2D laminar membranes via rational wrinkle manipulations.

Journal of Membrane Science published new progress about Adsorption (isotherm). 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Related Products of amides-buliding-blocks.

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