Month: November 2022

Redondo, Pilar published the artcileAmino acetaldehyde conformers: structure and spectroscopic properties, Safety of N-Methylformamide, the main research area is amino acetaldehyde conformer spectroscopic property.

We present a computational study of the different conformers of amino acetaldehyde. This mol. is a precursor of glycine and also an isomer of the detected mols. acetaldehyde and methylformamide. In addition, a previous theor. result shows that amino acetaldehyde could be formed from the gas phase reaction of formamide with CH+5. Different computational approaches, going from d. functional theory (DFT) to coupled cluster (CC) calculations, are employed for the characterization of the amino acetaldehyde conformers. We locate four low-lying conformation on the singlet potential energy surface (PES), two with a synperiplanar arrangement of the carboxylic oxygen atom and the NH2 group, and the other two conformers with an anticlinal disposition. All levels of theory predict the conformer with a synperiplanar arrangement and the H atoms of the NH2 group pointing in the direction of the oxygen, denoted as in-sp-amino acetaldehyde, as the most stable. The viability of the interconversion processes between the four conformers in space is analyzed. Relevant spectroscopic parameters to rotational spectroscopy with ′spectroscopic′ accuracy at the composite level are reported. Vibrational frequencies and IR intensities are also computed at the CC with single and double excitations (CCSD) level including anharmonic corrections. This information could help in the exptl. characterization of amino acetaldehyde that could be considered as a good candidate mol. to be searched for in space.

Monthly Notices of the Royal Astronomical Society published new progress about Amino group. 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

Zhou, Shijiao published the artcileThe synthesis of backbone thermo and pH responsive hyperbranched poly(bis(N,N-propyl acryl amide))s by RAFT, HPLC of Formula: 10405-38-6, the main research area is hyperbranched polyacrylamide synthesis RAFT polymerization; RAFT; backbone; hyperbranched; poly(bis(N,N-propyl acrylamide)); thermo-pH response.

Hyperbranched poly(methylene-bisacrylamide), poly(bis(N,N-propylacrylamide)) (HPNPAM) and poly(bis(N,N-butylacrylamide)) were synthesized by reversible addition fragmentation chain transfer polymerization HPNPAMs showed lower critical solution temperature (LCST) due to an appropriate ratio between hydrophilic and hydrophobic groups. The effects of reaction conditions on polymerization were investigated in detail. The structure of HPNPAM was characterized by 1H NMR, FT-IR, Muti detector-size exclusion chromatog. (MDSEC) and UV-visible (UV-Vis). The α value reached 0.20 and DB was 90%, indicating HPNPAMs with compact topol. structure were successfully prepared LCSTs were tuned by Mw and the pH value of the solution The change of mol. size was assayed by dynamic light scattering and scanning electron microscope. These results indicated that the stable uniform nanomicelles were destroyed and macromols. aggregated together, forming large particles as temperature exceeded LCST. In addition, after the cells were incubated for 24 h, the cell viability reached 80%, which confirmed this new dual responsive HPNPAM had low cytotoxicity.

Polymers (Basel, Switzerland) published new progress about Aggregation. 10405-38-6 belongs to class amides-buliding-blocks, name is N,N’-(Butane-1,4-diyl)diacrylamide, and the molecular formula is C10H16N2O2, HPLC of Formula: 10405-38-6.

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

Dasetty, Siva published the artcileActive learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices, Quality Control of 123-39-7, the main research area is nanoparticle phase diagram self assembly superlattice learning.

Polarizable nanoparticles are of interest in materials science because of their rich and complex phase behavior that can be used to engineer nanostructured materials with long-range crystalline order. To understand and rationally navigate the design space of polarizable nanoparticles for self-assembling highly ordered superlattices, we developed a coarse-grained computational model to describe the nanoparticle-nanoparticle interactions in implicit solvent and employ the computationally efficient image method to model many-body polarization interactions. We conducted high-throughput virtual screening over a five-dimensional particle design space spanned by temperature, particle size, particle charge, particle dielec., and solvent dielec. using enhanced sampling mol. dynamics calculations within an active learning framework to efficiently map out the regions of thermodn. stability of the self-assembled aggregates. We validate our predictions in comparisons against small angle X-ray scattering measurements of gold nanoparticles surface functionalized with metal chalcogenide complex ligands. Finally, we use our validated phase maps to computationally design switchable nanostructured materials capable of triggered assembly and disassembly as a function of temperature and solvent dielec. with potential applications as sensors, smart windows, optoelectronic devices, and in medical diagnostics.

Molecular Systems Design & Engineering published new progress about Aggregation. 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

Hou, Lixia published the artcileComparative assessment of the effect of pretreatment with microwave and roast heating on the quality of black sesame pastes, Quality Control of 123-39-7, the main research area is microwave roast heating black sesame paste quality pretreatment effect; black sesame; microwave heating; physicochemical properties; roasting; volatile compounds.

Heating is a key procedure in producing sesame paste. The effects of microwave heating and conventional roasting on the physicochem. features, protein profiles, and volatile compounds of black sesame pastes made of black sesame seeds from Burma and China were evaluated in this study. All heating treatments decreased the moisture contents of black sesame pastes, and roasting yielded lower moisture levels, although with similar chroma (p < 0.05). The samples subjected to microwave heating had remarkably lower peroxide values than those heated with roasting (p < 0.05). Chinese microwave-heated samples had a higher nitrogen solubility index than roasting (p < 0.05). Both microwave and roasting increased the contents of the volatiles notably. SDS-PAGE showed that the intensity of the 2-15 kDa band decreased markedly after heating and nearly diminished for roasting samples, suggesting that roasting was more remarkable for the promotion to the protein aggregation. The results indicated that the quality traits of black sesame paste not only depend on the heating methods, but also the heating power/temperature and duration, and the source of the materials. Journal of Food Science published new progress about Acid number. 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

Kumar, Vishal published the artcileAn Environmentally Benign, Catalyst-Free N-C Bond Cleavage/Formation of Primary, Secondary, and Tertiary Unactivated Amides, Quality Control of 123-39-7, the main research area is formamide amine hydrochloride N formylation transamidation green chem; arylformamide preparation; acetamide amine hydrochloride N acylation transamidation green chem; arylacetamide preparation; benzamide amine hydrochloride N benzoylation transamidation green chem; arylbenzamide preparation.

An operationally simple, cheap and catalyst-free method for the transamidation of a diverse range of unactivated amides furnishing the desired products in excellent yields. This protocol was environmentally friendly and operates under extremely mild conditions without using any promoter or additives. Significantly, this strategy was implied in the chemoselective synthesis of a pharmaceutical mol., paracetamol, on a gram-scale with excellent yield. Anticipated that this was universally applicable strategy will be of great interest in drug discovery, biochem., and organic synthesis.

European Journal of Organic Chemistry published new progress about Acetylation. 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

Zhao, Guodong published the artcileSynthesis of 2-Arylpiperidines via Pd-Catalyzed Arylation of Aza-Achmatowicz Rearrangement Products with Arylboronic Acids, COA of Formula: C4H11NOS, the main research area is arylpiperidine synthesis palladium catalyzed arylation aza Achmatowicz arylboronic acid.

The first Pd-catalyzed arylation of aza-Achmatowicz rearrangement products with arylboronic acids is achieved, providing versatile 2-aryldihydropyridinones for facile synthesis of highly functionalized 2-arylpiperidines. Key to this arylation is the use of non-phosphine-ligand palladium precatalyst. The substrate scope is demonstrated with >26 examples, and the utility of 2-aryldihydropyridinones is illustrated by the synthesis of a small collection of 2-arylpiperidines with substituents or functional groups at any carbon (C2-C6) as well as two NK1 receptor antagonists (+)-CP-999,94 and (+)-L-733,060.

Organic Letters published new progress about Acetylation. 343338-28-3 belongs to class amides-buliding-blocks, name is (S)-2-Methylpropane-2-sulfinamide, and the molecular formula is C4H11NOS, COA of Formula: C4H11NOS.

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

Wang, Yao-Te published the artcileResolved specific dissociation channel of a core-excited peptide model molecule, Related Products of amides-buliding-blocks, the main research area is methyl formamide dissociation mechansim branching ratio.

A core-excited peptide model, N-methylformamide, and its isotopically substituted species were used to resolve the channels of specific dissociation The variation of each product branching ratio with photon energy from three isotopically substituted mols. was measured. From the branching ratios of the products with varied ratios of mass to charge, the variation of the branching ratio of each dissociation channel was resolved. The obvious specific reaction mechanism dominantly involves only the dissociation channel that involves breaking the peptide bond and eliminating two hydrogen atoms to form CNH2+. An element-specific dissociation was observed on breaking a C=O bond.

Chemical Physics Letters published new progress about Dissociation. 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

Woronick, Charles L. published the artcileSpectrophotofluorometric determination of the dissociation constants of amides from the enzyme-reduced coenzyme complex of liver alcohol dehydrogenase(ADH), Product Details of C2H3F2NO, the main research area is .

cf. ibid. 15(10), 2062(1961). A mixture of ADH and reduced diphosphopyridine nucleotide (DPNH) in solution, which contains a fluorescent ADH-DPNH complex, was titrated with solutions of amides while the fluorescence at 410 mμ was measured. Dissociation constants were obtained by plotting the reciprocal of the change in fluorescence intensity vs. the reciprocal of the amide concentration (method of Winer and Theorell, CA 56, 9102g). Values of KER.I. are tabulated for 17 amides (E = enzyme, R = DPNH, I = inhibitor (amide)). These agree well with the Michaelis constants obtained previously. The values are also plotted according to the Taft ρ*σ* equation and the correlations are discussed.

Acta Chemica Scandinavica published new progress about Dissociation. 359-38-6 belongs to class amides-buliding-blocks, name is 2,2-Difluoroacetamide, and the molecular formula is C2H3F2NO, Product Details of C2H3F2NO.

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

Lee, S. K. published the artcileTemperature dependence of the binding of methyl orange by crosslinked poly(4-vinylpyridine), Formula: C10H16N2O2, the main research area is vinylpyridine polymer binding methyl orange; crosslinking vinylpyridine polymer dye binding.

The title polymers with different degrees of crosslinking were prepared by radical copolymerization of 4-vinylpyridine with 3-20% N,N’-tetramethylenebisacrylamide. The binding abilities of these crosslinked polymers with methyl orange were investigated at various temperatures in a buffer solution of pH 7. The first binding constant (K1) and thermodn. parameters were evaluated from the equilibrium amounts of binding. K1 showed bell-shaped curves when plotted against both the binding temperature and the degree of crosslinking. Lower temperature and higher degree of crosslinking at maximum binding in these bell-shaped curves were observed for this binding system when compared with those in a system using N,N’-methylenebisacrylamide as crosslinker. The values of the enthalpy and entropy change increased on increasing the degree of crosslinking and decreasing the binding temperature, whereas the absolute magnitude of the free-energy change was not increased. These results could be accounted for in terms of the temperature dependence of the hole size of the crosslinked polymers in addition to the hydrophobic interactions in the binding process.

Polymer published new progress about Crosslinking. 10405-38-6 belongs to class amides-buliding-blocks, name is N,N’-(Butane-1,4-diyl)diacrylamide, and the molecular formula is C10H16N2O2, Formula: C10H16N2O2.

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

Gundersena, Snefrid published the artcileThe molecular structure, conformation, potential to internal rotation and force field of 2,2-difluoroacetamide as studied by gas electron diffraction and quantum-chemical calculations, Category: amides-buliding-blocks, the main research area is difluoroacetamide mol structure conformation potential function DFT MP2 HF.

CHF2CONH2 was studied by electron diffraction (ED), ab initio HF, MP2 and d. functional theory calculations using a 6-311++G** basis set. The calculations give 1 conformation where 1 of the C-F bonds is almost orthogonal to the C-C-O-N skeleton plane and a planar NH2 group except for MP2, which predicts a slightly pyramidal NH2 group. The mol. force field was determined, and the fundamental frequencies were assigned and compared with the limited spectroscopic data available for this mol. The refined structural parameters were determined using constrained ED, i.e., ab initio results are included as constraints in the anal. Uncertainties are 1 standard deviation from least-squares refinement using a diagonal weight matrix and inclusion of the uncertainty in the electron wavelength. The structural parameters are compared with those of related amides. The barrier height at the syn conformation, V0, and the min. of the potential-energy function, φmin, are determined as 2.8(5) kJ mol-1 and 35(1)°, resp., which agree with theor. calculations The barrier height at the anti conformation, V180, was fixed to its calculated value of 20.3 kJ mol-1.

Journal of Molecular Structure published new progress about Conformation. 359-38-6 belongs to class amides-buliding-blocks, name is 2,2-Difluoroacetamide, and the molecular formula is C2H3F2NO, Category: amides-buliding-blocks.

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