Month: November 2022

Henschel, Henning published the artcileTheoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields, Quality Control of 100-70-9, the main research area is IR spectrum similarity force field database.

IR spectroscopy can provide significant insight into the structures and dynamics of mols. of all sizes. The information that is contained in the spectrum is, however, often not easily extracted without the aid of theor. calculations or simulations. We present here the calculation of the IR spectra of a database of 703 gas phase compounds with four different force fields (CGenFF, GAFF-BCC, GAFF-ESP, and OPLS) using normal-mode anal. Modern force fields increasingly use virtual sites to describe, e.g., lone-pair electrons or the σ-holes on halogen atoms. This requires some adaptation of code to perform normal-mode anal. of such compounds,the implementation of which into the GROMACS software is briefly described as well. For the quant. comparison of the obtained spectra with exptl. reference data, we discuss the application of two different statistical correlation coefficients, Pearson and Spearman. The advantages and drawbacks of the different methods of comparison are discussed, and we find that both methods of comparison give the same overall picture, showing that present force field methods cannot match the performance of quantum chem. methods for the calculation of IR spectra.

Journal of Chemical Theory and Computation published new progress about Alcohols Role: PRP (Properties). 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, Quality Control of 100-70-9.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Liu, Yuanhua published the artcileEfficient Access to Chiral 2-Oxazolidinones via Ni-Catalyzed Asymmetric Hydrogenation: Scope Study, Mechanistic Explanation, and Origin of Enantioselectivity, HPLC of Formula: 100-70-9, the main research area is oxazolidinone preparation enantioselective; oxazolone hydrogenation nickel catalyst.

Cheap transition metal Ni-catalyzed asym. hydrogenation of 2-oxazolones I (R = Me, Ph, thiophen-3-yl, etc.) was successfully developed, which provided an efficient synthetic strategy to prepare various chiral 2-oxazolidinones II with 95%-99% yields and 97%->99% ee. The gram-scale hydrogenation could be proceeded well with >99% ee in the presence of low catalyst loading (up to 3350 TON). This Ni-catalyzed hydrogenation protocol demonstrated great synthetic utility, and the chiral 2-oxazolidinone product II was easily converted to a variety of other important mols. in good yields and without loss of ee values, such as chiral dihydrothiophene-2(3H)-thione, amino alc., oxazoline ligand, and allenamide. Moreover, a series of deuterium labeling experiments, control experiments, and DFT calculations were conducted to illustrate a reasonable catalytic mechanism for this Ni-catalyzed asym. hydrogenation, which involved a tautomerization between the enamine and its isomer imine and then went through asym. 1,2-addition of Ni(II)-H to the preferred imine.

ACS Catalysis published new progress about Density functional theory, B3LYP. 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, HPLC of Formula: 100-70-9.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Deng, Guobo published the artcileAssembly of Furazan-Fused Quinolines via an Expeditious Metal-Free [2+2+1] Radical Tandem Cyclization Process, Recommanded Product: 2-Aminobenzonitrile(Flakes or Chunks), the main research area is oxadiazoloquinoline preparation; arylketimine benzonitrile tertbutyl nitrite radical tandem heteroannulation.

A [2+2+1]-NO-segment-incorporating heteroannulative cascade is described. This versatile method, particularly using modular cyanoarylated ketimine substrates 2-CN-3-R-4-R1-5-R2C6HN=C(Me)Ar (Ar = 3-methylphenyl, 4-bromophenyl, thiophen-2-yl, etc.; R = H, Br; R1 = H, Br; R2 = H, Me, F, Cl, Br, MeO, CF3), allows efficient access to structurally diversified quinolines embedded with an oxadiazole core I. This metal-free protocol proceeds smoothly at 30°C, offers easy manipulation of substituents on the quinoline moiety, and tolerates a spectrum of functional groups. D. functional theory calculation revealed that the cyano moiety is crucial to facilitate the early cyclization step in this heteroannulation process and is different from the previously established late cyclization mechanistic interpretation.

Organic Letters published new progress about Density functional theory, B3LYP. 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, Recommanded Product: 2-Aminobenzonitrile(Flakes or Chunks).

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Marchese, Austin D. published the artcileNickel-Catalyzed Enantioselective Carbamoyl Iodination: A Surrogate for Carbamoyl Iodides, COA of Formula: C7H6N2, the main research area is iodooxindole preparation enantioselective; styrene carbamoyl chloride carboiodination nickel catalyst.

This work reports the enantioselective formal transfer of a carbamoyl iodide across 1,1-disubstituted styrenes 2-N(C(O)Cl)R-3-R1-4-R2-5-R3-6-R4-C6C(=CH2)R5 (R = Me, prop-2-en-1-yl, 4-methoxybenzyl; R1 = H, F; R2 = H, F, Cl, OMe, CF3; R3 = H, Cl, OMe, C(O)OCH3; R4 = H, F, OMe; R5 = Me, Ph, cyclopropyl, etc.) using Ni-catalysis. Employing an air-stable Ni(II) precatalyst and a com. available chiral ligand ((S)-tBuPHOX), enantioenriched 3,3-disubstituted iodooxindoles I were obtained in up to 90% yield and up to 97:3 e.r. This methodol. was applied to the total synthesis of (-)-esermethole and (-)-phenserine.

ACS Catalysis published new progress about Carbamoylation (stereoselective). 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, COA of Formula: C7H6N2.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Molaei, Somayeh published the artcileSynthesis of CoFe2O4 @Amino glycol/Gd nanocomposite as a high-efficiency and reusable nanocatalyst for green oxidation of sulfides and synthesis of 5-substituted 1H-tetrazoles, HPLC of Formula: 91-15-6, the main research area is cobalt spinel ferrite magnetite nanoparticles immobilized covalently amino glycol; gadolinium nanocomposite preparation; nickel ferrate magnetite nanoparticles supported on silica immobilized covalently; amino glycol gadolinium nanocomposite preparation; sulfinyl green preparation; tetrazole green preparation.

In this study, a novel gadolinium 2-amino-2-methyl-1,3-propanediol (amino glycol) complex immobilized covalently on CoFe2O4 magnetite nanoparticles was synthesized. The nanocatalyst was characterized thoroughly using thermogravimetric analyzes (TGA), FT-IR spectroscopy, SEM (SEM), energy dispersive X-ray (EDX), inductively coupled plasma optical emission spectroscopy (ICP-OES), vibrational sample magnetometry (VSM), and powder X-ray diffraction (PXRD). CoFe2O4 @amino glycol/Gd was found to be efficient for the oxidation of sulfides to sulfinyl R1S(O)R2 [R1 = Et, Ph, Bn, etc.; R2 = Me, Et, Ph, etc.] and synthesis of 5-substituted 1H-tetrazoles I [R3 = Ph, Bn, 4-HOC6H4, etc.] at mild reaction conditions in the green medium. The influences of reaction temperature, solvent, and the amount of catalysts were studied. The best results were obtained in water and without organic solvent condition for 5-substituted 1H-tetrazoles and oxidation of sulfides, resp. The catalyst was easily collected via an external magnetic field and further reused at least 6 times without a significant decrease in catalytic activity. The wide applicability of the catalyst, ease of catalyst separation, its reusability capacity, and importantly reaction operation in a green medium and elimination of hazardous organic solvents were the advantages of this catalyst.

Journal of Organometallic Chemistry published new progress about Functional groups, sulfinyl group. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, HPLC of Formula: 91-15-6.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Zhang, Cheng published the artcileA Design Principle for Polar Assemblies with C3-Sym Bowl-Shaped π-Conjugated Molecules, Safety of Phthalonitrile, the main research area is crystal structure chiral resolution homochiral boron subphthalocyanine complex preparation; C3-sym; bowl-shaped π-conjugated molecule; crystal engineering; polar assembly.

Polar materials attract wide research interest due to their unique properties, such as ferroelectricity and the bulk photovoltaic effect (BPVE), which are not accessible with nonpolar materials. However, in general, rationally designing polar materials is difficult because nonpolar materials are more favorable in terms of dipole-dipole interactions. Here, we report a rational strategy to form polar assemblies with bowl-shaped π-conjugated mols. and a mol. design principle for this strategy. We synthesized and thoroughly characterized 12 single crystals with the help of various theor. calculations Furthermore, we demonstrated that it can be possible to predict whether polar assemblies become more favorable or not by estimating their lattice energies. We believe that this study contributes to the development of organic polar materials and their related studies.

Angewandte Chemie, International Edition published new progress about Chromatographic chiral resolution. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Safety of Phthalonitrile.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Norman, Derek P. G. published the artcileNucleophilic Aromatic Substitution Reactions of Novel 5-(2-Methoxyphenyl)tetrazole Derivatives with Organolithium Reagents, Formula: C9H9NO2, the main research area is nucleophilic aromatic substitution cumyl methoxyphenyltetrazole organolithium; methylphenylethyl methoxyphenyl tetrazole protection deprotection.

It was demonstrated that 5-aryltetrazoles protected by an N-cumyl group react with a variety of common organolithium reagents to give a facile nucleophilic aromatic substitution of either one or two nucleofugic methoxy groups situated ortho to the tetrazole ring. The employment of tetrazole protection during these reactions provides for milder and more versatile reaction conditions, as well as a generally more economical use of the organometallic reagent than was previously described for the substitution of 5-(2-fluorophenyl)-1H-tetrazole. It was also shown that the cumyl-protected tetrazole ring is generally stable under strongly basic reaction conditions, although it can be removed efficiently by hydrogenolysis or by treatment with boron trifluoride etherate in the presence of a carbocation scavenger. Thus, N-cumylation/decumylation may offer a potentially versatile new protection strategy for the tetrazole moiety.

Journal of Organic Chemistry published new progress about Nucleophilic substitution reaction. 5653-62-3 belongs to class nitriles-buliding-blocks, name is 2,3-Dimethoxybenzonitrile, and the molecular formula is C9H9NO2, Formula: C9H9NO2.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Potikha, L. M. published the artcileCondensed isoquinolines. Part 29. Oxidation reactions of 5-aryl-7,12-dihydroisoquino[2,3-a]quinazolinium salts, SDS of cas: 73217-11-5, the main research area is hydroisoquinoquinazolinium oxidation oxidative autocoupling; isoquinoquinazoline preparation.

5-Aryl-7,12-dihydroisoquino[2,3-a]quinazolinium perchlorates are readily oxidized by atm. O to form oxidative coupling products, 5,5′-bis(aryl)-3,3′-dihalo[7,7′]bi[isoquino[2,3-a]quinazoline]-13,13′-diylium perchlorates. Heating of 3-chloro-5-phenyl-7,12-dihydroisoquino[2,3-a]quinazolinium perchlorate in PhNO2 gives 3-chloro-5-phenylisoquino[2,3-a]quinazolin-13-ium perchlorate. The aromatic 5-arylisoquino[2,3-a]quinazolines obtained react with nucleophilic reagents to form addition products at C(12).

Chemistry of Heterocyclic Compounds (New York, NY, United States) published new progress about Homo-coupling reaction (oxidative). 73217-11-5 belongs to class nitriles-buliding-blocks, name is 2-(2-(Bromomethyl)phenyl)acetonitrile, and the molecular formula is C9H8BrN, SDS of cas: 73217-11-5.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Li, Qiang-Qiang published the artcileSynthesis of π-Extended Imidazoles by 1,3-Dipolar Cycloaddition of Polycyclic Aromatic Azomethine Ylides with Nitriles, SDS of cas: 1885-29-6, the main research area is polycyclic aromatic azomethine ylide nitrile dipolar cycloaddition reaction; tertbutyl aryl tribenzoimidazoquinolizine preparation; aryl tertbutyl tribenzoimidazoquinolizine palladium catalyst cyclization; diazadibenzocyclopentapentaphene preparation UV fluorescence.

Dipolar cycloaddition of polycyclic aromatic azomethine ylides with nitriles to produce highly fused imidazole derivatives, i.e., tribenzo[b,g,ij]imidazo[2,1,5-de]quinolizine was reported. The advantages of this transformation were the broad substrate scope and the good functional group compatibility. The subsequent palladium-catalyzed intramol. cyclization provided an efficient approach to further π-extended imidazoles, i.e., 14b1,15-diazadibenzo[fg,ij]cyclopenta[rst]pentaphene.

Organic Letters published new progress about 1,3-Dipolar cycloaddition reaction. 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, SDS of cas: 1885-29-6.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Li, Qiang-Qiang published the artcileSynthesis of π-Extended Imidazoles by 1,3-Dipolar Cycloaddition of Polycyclic Aromatic Azomethine Ylides with Nitriles, Quality Control of 100-70-9, the main research area is polycyclic aromatic azomethine ylide nitrile dipolar cycloaddition reaction; tertbutyl aryl tribenzoimidazoquinolizine preparation; aryl tertbutyl tribenzoimidazoquinolizine palladium catalyst cyclization; diazadibenzocyclopentapentaphene preparation UV fluorescence.

Dipolar cycloaddition of polycyclic aromatic azomethine ylides with nitriles to produce highly fused imidazole derivatives, i.e., tribenzo[b,g,ij]imidazo[2,1,5-de]quinolizine was reported. The advantages of this transformation were the broad substrate scope and the good functional group compatibility. The subsequent palladium-catalyzed intramol. cyclization provided an efficient approach to further π-extended imidazoles, i.e., 14b1,15-diazadibenzo[fg,ij]cyclopenta[rst]pentaphene.

Organic Letters published new progress about 1,3-Dipolar cycloaddition reaction. 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, Quality Control of 100-70-9.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts