Tag: M.W=50-100

Gans, Berenger published the artcileVUV photoionization of the CH2NC radical: adiabatic ionization energy and cationic vibrational mode wavenumber determinations, Category: amides-buliding-blocks, the main research area is isocyanomethyl preparation photoionization adiabatic ionization energy mass spectra.

The photoelectron spectroscopy of CH2NC (isocyanomethyl) radical species is investigated for the first time between 9.3 and 11.2 eV in the vicinity of the first photoionizing transition X+1A1 ← X 2B1. The experiment combines a microwave discharge flow-tube reactor to produce the radicals through the CH3NC + F → CH2NC + HF reaction, a VUV synchrotron radiation excitation, and a double imaging electron/ion coincidence spectrometer which allows the recording of mass-selected threshold photoelectron spectra. Assignment of the observed vibrational structure of the CH2NC+ cation is guided by ab initio calculations and Franck-Condon simulations. From the exptl. spectrum, the first adiabatic ionization energy of the CH2NC radical is measured as 9.439(6) eV. Fundamental wavenumbers are determined for several vibrational modes of the cation: ν̅1+(CH2 sym. stretch) = 2999(80) cm-1, ν̅2+(NC stretch) = 1925(40) cm-1, ν̅4+(H2C-N stretch) = 1193(40) cm-1, ν̅6+(CNC out-of-plane bend) = 237(50) cm-1, and ν̅8+(CH2 rock) = 1185(60) cm-1.

Physical Chemistry Chemical Physics published new progress about Adiabatic ionization potential. 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

Lin, Shengjie published the artcileModulation of Topological Structures and Adsorption Properties of Copper-Tricarboxylate Frameworks Enabled by the Effect of the Functional Group and Its Position, Application In Synthesis of 123-39-7, the main research area is copper tricarboxylate MOF preparation selective acetylene gas adsorption; crystal structure copper carboxyphenylisophthalate carboxypyridinylisophthalate metal organic framework.

To push forward the structural development and fully explore the potential utility, it is highly desired but challenging to regulate in a controllable manner the structures and properties of MOFs. The authors reported the structural and functional modulation of Cu(II)-tricarboxylate frameworks by employing a strategy of engineering the functionalities and their positions. Two pairs of unsym. biaryl tricarboxylate ligands modified with a Me group and a pyridinic-N atom at distinct positions were logically designed and synthesized, and their corresponding Cu(II)-based MOFs were solvothermally constructed. Diffraction analyses revealed that the variation of functionalities and their positions furnished three different types of topol. structures, which the authors ascribed to the steric effect exerted by the Me group and the chelating effect involving the pyridinic-N atom. Also, gas adsorption studies showed that three of them are potential candidates as solid separation media for acetylene (C2H2) purification, with the separation potential tailorable by altering functionalities and their locations. At 106.7 kPa and 298 K, the C2H2 uptake capacity varies from 64.1 to 132.4 cm3 (STP) g-1, while the adsorption selectivities of C2H2 over its coexisting components of CO2 and CH4 fall at 3.28-4.60 and 14.1-21.9, resp.

Inorganic Chemistry published new progress about Adsorption enthalpy, isosteric. 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

Pendlebury, Martyn H. published the artcileStructural dependence of the inductive effect. VII. Effects of 1-substituents upon geminal proton-fluorine spin-spin coupling constants (2JFH), Application In Synthesis of 359-38-6, the main research area is NMR fluorine hydrogen coupling; fluorine hydrogen spin coupling; fluoroalkane NMR substituent effect; fluoroacetamide NMR substituent effect; substituent effect NMR coupling.

The effects of 1-substituents on 2JFH in mols. in which the nuclei were bonded to C and to Si were analyzed empirically. The nonadditivity of such effects was discussed. A simple expression enabling 2jHf to be calculated in terms of the Huggins electronegativities of the substituents was given.

Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry published new progress about Alkanes Role: PRP (Properties). 359-38-6 belongs to class amides-buliding-blocks, name is 2,2-Difluoroacetamide, and the molecular formula is C2H3F2NO, Application In Synthesis of 359-38-6.

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

Brandao, Idney published the artcileDensity functional theory investigation of the second hyperpolarizability of the phenol blue in solution, Computed Properties of 123-39-7, the main research area is second electronic hyperpolarizability phenol blue polar solvent DFT.

The second electronic hyperpolarizability (γ) of the phenol blue (PB) in several solvents in a wide range of dielec. constants is investigated using the D. Functional Theory. The performance of hybrid functionals, with and without long-range correction, is addressed by comparison to Hartree-Fock calculations Among the employed exchange-correlation functionals, the LC-BLYP functional is suitable for describing the behavior of γ in solution LC-BLYP results indicate a clear relationship between the second hyperpolarizability and the bond length alternation (BLA) coordinate for PB in solution, in agreement with experiment

Chemical Physics Letters published new progress about Exchange-correlation potential. 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

Sanabria, Marialy N. published the artcileNontraditional Application of the Photo-Fenton Process: A Novel Strategy for Molecular Construction Using Formamide and Flow Chemistry, Computed Properties of 123-39-7, the main research area is oxindole preparation; arylacrylamide formamide photo Fenton continuous flow; spirooxindole preparation.

Instead of destroying organic compounds, for the first time the photo-Fenton reaction was employed to construct Oxindoles I [R = H, Me; R1 = Me, Bn; R2 = H, 5-Me, 6-OMe, etc.; R3 = Me, allyl, Bn] and spiro-oxindole scaffolds e.g. II, which were frequently found in natural products. The development of a photochem. flow reactor employing the photo-Fenton reaction in formamide resulted in an excellent synthetic methodol. for oxindoles. Also, novel synthetic approaches for new spiro compounds were efficiently developed using functionalized oxindoles as key intermediates.

Organic Process Research & Development published new progress about Fenton reaction (photo-Fenton). 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

Shamshir, Adel published the artcileProbing the retention mechanism of small hydrophilic molecules in hydrophilic interaction chromatography using saturation transfer difference nuclear magnetic resonance spectroscopy, Category: amides-buliding-blocks, the main research area is retention mechanism hydrophilic mol interaction chromatog; saturation transfer difference NMR.

The interactions and dynamic behavior of a select set of polar probe solutes have been investigated on three hydrophilic and polar com. stationary phases using saturation transfer difference 1H NMR (STD-NMR) spectroscopy under magic angle spinning conditions. The stationary phases were equilibrated with a select set of polar solutes expected to show different interaction patterns in mixtures of deuterated acetonitrile and deuterium oxide, with ammonium acetate added to a total concentration that mimics typical eluent conditions for hydrophilic interaction chromatog. (HILIC). The methylene groups of the stationary phases were selectively irradiated to saturate the ligand protons, at frequencies that minimized the overlaps with reporting protons in the test probes. During and after this radiation, the saturation rapidly spreads to all protons in the stationary phase by spin diffusion, and from those to probe protons in contact with the stationary phase. Probe protons that have been in close contact with the stationary phase and subsequently been released to the solution phase will have been more saturated due to a more efficient transfer of spin polarization by the nuclear Overhauser effect. They will therefore show a higher signal after processing of the data. Saturation transfers to protons in neutral and charged solutes could in some instances show clear orientation patterns of these solutes towards the stationary phases. The saturation profile of formamide and its N-methylated counterparts showed patterns that could be interpreted as oriented hydrogen bond interaction. From these studies, it is evident that the functional groups on the phase surface have a strong contribution to the selectivity in HILIC, and that the retention mechanism has a significant contribution from oriented interactions.

Journal of Chromatography A published new progress about HPLC (hydrophilic interaction). 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

Spinn, Alexander published the artcileCharge Anisotropy of Nitrogen: Where Chemical Intuition Fails, Product Details of C2H5NO, the main research area is charge anisotropy nitrogen atom ammonia amine amide force field.

For more than half a century computer simulations were developed and employed to study ensemble properties of a wide variety of at. and mol. systems with tremendous success. Nowadays, a selection of force-fields is available that describe the interactions in such systems. A key feature of force-fields is an adequate description of the electrostatic potential (ESP). Several force-fields model the ESP via point charges positioned at the atom centers. A major shortcoming of this approach, its inability to model anisotropies in the ESP, can be mitigated using addnl. charge sites. It has been shown that nitrogen is the most problematic element abundant in many polymers as well as large mols. of biol. origin. To tackle this issue, small organic mols. containing a single nitrogen atom were studied. In performing rigorous scans of the surroundings of these nitrogen atoms, positions where a single extra charge can enhance the ESP description the most were identified. Significant improvements are found for ammonia, amines, and amides. Interestingly, the optimal location for the extra charge does not correlate with the chem. intuitive position of the nitrogen lone pair. In fact, the placement of an extra charge in the lone-pair location does not lead to significant improvements in most cases.

Journal of Chemical Theory and Computation published new progress about Amides Role: PRP (Properties). 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

Gao, Yejun published the artcileAn efficient 3-acylquinoline synthesis from acetophenones and anthranil via C(sp3)-H bond activation mediated by Selectfluor, SDS of cas: 123-39-7, the main research area is aryl ketone anthranil DMSO selectfluor three component reaction; aroyl quinoline preparation.

An efficient method for the synthesis of 3-functionalized quinolines from com. available ketones and anthranil was described. Selectfluor propeled the C(sp3)-H bond activation of the acetophenones and aza-Michael addition of anthranil resulting in annulated 3-acylquinolines in moderate to high yields. DMSO acts not only as a solvent but also as a one carbon donor in the reaction.

RSC Advances published new progress about [4+2] Cycloaddition reaction. 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

Abis, Letizia published the artcileMeasurement report: biogenic volatile organic compound emission profiles of rapeseed leaf litter and its secondary organic aerosol formation potential, Category: amides-buliding-blocks, the main research area is volatile organic compound emission aerosol rapeseed leaf litter.

We analyzed the biogenic volatile organic compound (BVOC) emissions from rapeseed leaf litter and their potential to create secondary organic aerosols (SOAs) under three different conditions, i.e., (i) in the presence of UV light irradiation, (ii) in the presence of ozone, and (iii) with both ozone and UV light. These experiments were performed in a controlled atm. simulation chamber containing leaf litter samples, where BVOC and aerosol number concentrations were measured for 6 d. Our results show that BVOC emission profiles were affected by UV light irradiation which increased the summed BVOC emissions compared to the experiment with solely O3. Furthermore, the diversity of emitted VOCs from the rapeseed litter also increased in the presence of UV light irradiation SOA formation was observed when leaf litter was exposed to both UV light and O3, indicating a potential contribution to particle formation or growth at local scales. To our knowledge, this study investigates, for the first time, the effect of UV irradiation and O3 exposure on both VOC emissions and SOA formation for leaf litter samples. A detailed discussion about the processes behind the biol. production of the most important VOC is proposed.

Atmospheric Chemistry and Physics published new progress about Aerosols (secondary organic). 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

Harten, Paul published the artcileFinding Potential Replacements for TRI Solvents Using the Environmental Impact of the Average Solvent, Formula: C2H5NO, the main research area is toxics release inventory solvent potential replacement; Environmental impacts; Health impacts; Solvent substitution; Solvents.

A solvent has many different types of impact on the environment. This article describes a method that combines several different types of impacts together into one environmental index so that similar solvents may be compared by their cumulative impact to the environment. The software tool PARIS III (Program for Assisting the Replacement of Industrial Solvents III) initially finds thousands of solvents mixtures with behaviors as close as possible to those of the original solvent entered. The overall environmental impacts of these solvent mixtures are estimated and assigned to environmental indexes. Users of the software tool can then choose replacements for the original solvent with similar activities but with significantly smaller environmental indexes. These solvent mixtures may act as practical substitutes for the industrial solvents but substantially reduce the overall environmental impact of the original harmful solvents. Potential replacements like this are found for three of the U.S. Environmental Protection Agency’s Toxic Release Inventory solvents, carbon tetrachloride, toluene, and N-methylpyrrolidone.

Journal of Solution Chemistry published new progress about Computer program (PARIS III). 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