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Simulation of 13C N.M.R. Spectra of Nitrogen-Containing Aromatic Compounds

The 13C n.m.r. spectra of a series of nitrogen-containing aromatic compounds have been simulated by using parametric techniques.The observed chemical shifts were related to numerically encoded structural parameters, called descriptors.The electronic and geometric descriptors were calculated after optimization of the molecular structures by using the MNDO semiempirical method.Subsequently, the method of stepwise, multiple linear regression was used to calculate coefficients relating the descriptors to the observed chemical shifts.This study involves 32 compounds such as pyridine, pyrimidine, triazine, pyridazine, and their methyl derivatives.Plotting of experimantal against calculated chemical shifts for 23 carbon centres in the prediction set of five compounds shows a standard deviation of 1.41 ppm and a correlation coefficient of 0.999.

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Reference£º
Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis¡ªI. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis

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The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature.108-47-4, Name is 2,4-Dimethylpyridine, molecular formula is C7H9N, 108-47-4. In a Article, authors is Stanin, Hrvoje£¬once mentioned of 108-47-4

Experimental analysis of waste polyurethane from household appliances and its utilization possibilities

Polyurethane has a good insulation characteristic, and it is widely used as an insulation and lining material for refrigerators. Nevertheless, at the end of a product’s lifetime, serious problems arise related to waste management. Recently, energy recovery has been marked as a promising solution, especially, waste-to-energy applications. To find an appropriate application for such waste, a thermal analysis was performed. An experimental analysis of polyurethane (PU)waste material was performed by the method of pyrolysis gas chromatography with mass spectrometric detection (Py-GC/MS)at various pyrolytic temperatures, namely, at 500, 600 and 700 C. Waste polyurethane foam was conducted to investigations in the form of a bulk sample and sorted grain-size samples with a goal to detect the chemical composition of the pyrolysate. The investigation revealed various groups of organic compounds such as heterocyclic compounds of nitrogen and simple and polycyclic aromatic hydrocarbons, while notable concentrations of compounds containing chlorine were detected as well. The experimental analysis found differences in the composition of amines and other compounds and in the dependence on grain size composition. Bulk samples produced the highest concentration of amines (? 40%)at a temperature of 500 C. The sample homogenization led to a significant increase in amines production. Polyurethane waste of grain size from 0.125 to 0.25 mm contained approximately 80% amines. The pyrolysis of the bulk sample at 600 C yielded only 24% nitrogen heterocyclic compounds, while from the sorted grain-size <0.045 mm and 0.045?0.063 mm, yields were increased to 47.4 and 45.7%, respectively. Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law.108-47-4. In my other articles, you can also check out more blogs about 108-47-4

Reference£º
Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis¡ªI. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis

Top Picks: new discover of 2,4-Dimethylpyridine

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108-47-4, Chemistry is the experimental science by definition. We want to make observations to prove hypothesis. For this purpose, we perform experiments in the lab. 108-47-4, Name is 2,4-Dimethylpyridine,introducing its new discovery.

Photochemistry of A1E, a Retinoid with a Conjugated Pyridinium Moiety: Competition between Pericyclic Photooxygenation and Pericyclization

The photochemistry of the retinoid analogue A1E shows an oxygen and solvent dependence. Irradiation of A1E with visible right (gamma irr = 425 nm) in methanol solutions resulted in pericyclization to form pyridinium terpenoids. Although the quantum yield for this cyclization is low (?10-4), nevertheless the photochemical transformation occurs with quantitative chemical yield with remarkable chemoselectivity and diastereoselectivity. Conversely, irradiation of A1E under the same irradiation conditions in air-saturated carbon tetrachloride or deuterated chloroform produced a cyclic 5,8-peroxide as the major product. Deuterium solvent effects, experiments utilizing endoperoxide, phosphorescence, and chemiluminescence quenching studies strongly support the involvement of singlet oxygen in the endoperoxide formation. It is proposed that, upon irradiation, in the presence of oxygen, A1E acts as a sensitizer for generation of singlet oxygen from triplet oxygen present in the solution; the singlet oxygen produced reacts with A1E to produce cyclic peroxide. Thus, the photochemistry of A1E is characterized by two competing reactions, cyclization and peroxide formation. The dominant reaction is determined by the concentration of oxygen, the concentration of A1E, and the lifetime of singlet oxygen in the solvent employed. If the lifetime of singlet oxygen in a given solvent is long enough, then oxidation (peroxide formation) is the major reaction. If the singlet oxygen produced is quenched by the protonated solvent molecules faster than singlet oxygen reacts with A1E, then cyclization dominates.

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Reference£º
Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis¡ªI. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis

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108-47-4, Name is 2,4-Dimethylpyridine, belongs to chiral-nitrogen-ligands compound, is a common compound. 108-47-4In an article, authors is Agrawal, Rati, once mentioned the new application about 108-47-4.

Synthesis, characterization, and insecticidal activity of new tin (IV) complexes

A three-component reaction of dimethyltin dibromide with imidazo[1,2-a]pyridine, pyridine derivatives, or isoquinoline and allyl bromide in refluxing ethanol affords the ionic complex, bis(1-allylcycloiminium) dimethyltetrabromostannate (II). The reaction involves N-allylation of cycloimine accompanied by the coordination of two bromide ions with the tin atom of dimethyltin dibromide. The complexes have been characterized by infrared and1H NMR,13C NMR, and119Sn NMR studies. The X-ray crystal structure analysis of a complex reveals the tin atomto be hexacoordinated and the dimethyltetrabromostannate (II) anion having octahedral geometry. Some of the complexes tested for their insecticidal activity are found to exhibit strong activity against Tribolium castaneum insect with LC50ranging from 0.4 to 0.8 ppm.

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Reference£º
Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis¡ªI. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis

A new application about (1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol

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Because a catalyst decreases the height of the energy barrier, 126456-43-7, its presence increases the reaction rates of both the forward and the reverse reactions by the same amount.126456-43-7, Name is (1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol, molecular formula is C9H11NO. In a article£¬once mentioned of 126456-43-7

A new structural theme in C2-symmetric HIV-1 protease inhibitors: ortho-Substituted P1/P1? side chains

In this report, the rapid syntheses of 24 novel C2-symmetric HIV-1 protease inhibitors are described. Two ortho-iodobenzyloxy containing C-terminal duplicated inhibitors served as starting materials for microwave-enhanced palladium(0)-catalyzed carbon-carbon bond forming reactions (Suzuki, Sonogashira, Heck, and Negishi). Highly potent inhibitors equipped with ortho-functionalized P1/P1? side chains as the structural theme were identified. Computational efforts were applied to study the binding mode of this class of inhibitors and to establish structure-activity relationships. The overall orientation of the inhibitors in the active site was reproduced by docking which suggested three possible conformations of the P1/P1? groups of which two seem more plausible.

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Reference£º
Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis¡ªI. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis

Can You Really Do Chemisty Experiments About (1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol

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Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels.In a patent£¬Which mentioned a new discovery about 126456-43-7, molcular formula is C9H11NO, introducing its new discovery. , 126456-43-7

PROCESS FOR PREPARING 4-TERT-BUTYLOXYCARBONYL-(S)-PIPERAZINE-2-TERT-BUTYLCARBOXAMIDE

An improved process using chiral hydrogenation is described for the synthesis in high yields of a 4-protected-(S)-piperazine-2-tert-butylcarboxamide, an intermediate for an HIV protease inhibitor.

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Reference£º
Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis¡ªI. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis

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108-47-4, The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature.108-47-4, Name is 2,4-Dimethylpyridine, molecular formula is C7H9N. In a Review, authors is Sigwalt, Pierre£¬once mentioned of 108-47-4

Carbocationic polymerization: Mechanisms and kinetics of propagation reactions

Propagation rate constants kp in carbocationic polymerizations can be obtained through two general methods. The first one, used for decades, calculated kp from the polymerization rates and from the ionic species concentrations (ISC) measured or estimated in various ways. The second one, used during the last 10 years, is based on the diffusion-clock (DC) assumption, in which competitive reactions between propagation with the monomer and termination with another nucleophile N permit to calculate kp if termination is a diffusion-controlled reaction (with e.g. kN=k diff=3¡Á109 L mol-1 s-1 in CH2Cl2 solution). A problem arises since the k p obtained by this last method with, e.g. styrene and isobutylene are 104 to 105 times larger than those obtained earlier in solution by the ISC method, and the aim of this article is to try to explain this discrepancy. The different methods of measurement of the second-order rate constants of propagation kp+ or kp¡À, respectively, on unpaired ions and ion-pairs are examined in Sections 2 and 4 and compared in Section 3 with the rate constants of model reactions. The validity of the kp+ and kp¡À determinations by the two methods are compared (Section 6), but results are unfortunately obtained only by the DC method for styrene, p-chlorostyrene and p-methylstyrene with kp¡À?109Lmol-1s-1, and by the ISC method for most other monomers with kp¡À between 104 and 105 L mol-1 s-1. It is shown that the large difference between these two sets of values as well as that between the parameters of ionization Ki, ki and k-i of the terminal halides in living polymerizations (Section 5) cannot be explained quantitatively by the large electrophilicity of the carbocation of these poly(styrene)s. Diffusion-controlled propagation for styrene is also in contradiction with reactivity ratios and rates of copolymerization with various monomers. The recent measurements of kp¡À in living polymerizations of several monomers have confirmed the validity of the kp¡À obtained earlier from non-living systems and based on the ionic species concentration. It is concluded that kp¡À for styrene should be of a similar order of magnitude. In order to have a comprehensive view interpreting all experimental results, the hypothesis has been made of competitive termination (and possibly propagation) occurring as two-steps reactions, the first step being a complexation of the growing carbocation with the nucleophile, giving a resonance stabilized complex, and the second step a unimolecular rearrangement of the complex.

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Reference£º
Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis¡ªI. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis

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126456-43-7, Because a catalyst decreases the height of the energy barrier, its presence increases the reaction rates of both the forward and the reverse reactions by the same amount.126456-43-7, Name is (1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol, molecular formula is C9H11NO. In a article£¬once mentioned of 126456-43-7

Mechanistic aspects of the stereospecific interaction for aminoindanol with a crown ether column

Investigations into the mechanistic aspects of the stereospecific interaction of the four optical isomers of aminoindanol on a silica based crown ether column were performed. The nature and concentration of the mobile phase’s counteranion affected the hydrophobic interaction but had little effect on the inclusion interaction. Minimal changes in the separation factor of the enantiomers were observed in the pH range of 1-5.2, but a minimum in the capacity factor was observed at pH 3.75. Van’t Hoff plots indicated a high entropy and a positive enthalpy at pH 5.2, while a lower entropy and a negative enthalpy were observed at and below pH 3.75. Hill plots indicated that there were more active binding sites at pH 3.0 as compared to pH 1.0 and that the binding ratio of aminoindanol to active sites was also greater. Apparently at higher pH values, as the silica becomes deprotonated, there is an additional electrostatic interaction between the protonated aminoindanol and the deprotonated silica sites.

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Reference£º
Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis¡ªI. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis

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Reductive amination process

A process of reductive amination efficiently yields an HIV protease inhibitor.

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Reference£º
Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis¡ªI. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis

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Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics.In a document type is Article, the author is Fu, Yong and a compound is mentioned, 108-47-4, 2,4-Dimethylpyridine, introducing its new discovery. 108-47-4

A novel pyrazole-containing indolizine derivative suppresses NF-kappaB activation and protects against TNBS-induced colitis via a PPAR-gamma-dependent pathway

The nuclear factor-kappaB (NF-kappaB)-mediated activation of macrophages plays a key role in mucosal immune responses in Crohn’s disease (CD). Moreover, increasing evidence shows that the activation of peroxisome proliferator-activated receptor-gamma (PPAR-gamma) exerts satisfactory anti-inflammatory effects in experimental colitis models, mostly by suppressing NF-kappaB-mediated macrophage activation. Therefore, exploring therapeutic strategies to activate PPAR-gamma and inhibit the NF-kappaB pathway in colonic macrophages holds great promise for the treatment of CD. In this study, five novel pyrazole-containing indolizine derivatives (B1, B2, B3, B4 and B5) were successfully synthesized and characterized, and their anti-inflammatory activities for CD treatment were also investigated. Among the five compounds, compound B4 effectively decreased the NF-kappaB-mediated production of the pro-inflammatory cytokine TNF-alpha in LPS-stimulated peritoneal macrophages. Moreover, compound B4 significantly ameliorated 2,4,6-trinitrobenzene sulfonic acid (TNBS)-induced mouse colitis symptoms, including body weight loss, colonic pathological damage and inflammatory cell infiltration. The results of western blotting and luciferase reporter assays indicated that compound B4 activated PPAR-gamma and subsequently suppressed NF-kappaB activation. Conversely, the addition of the PPAR-gamma antagonist GW9662 abrogated the anti-inflammatory effects of compound B4 both in vitro and in vivo. In summary, compound B4 activated the PPAR-gamma pathway to inhibit downstream NF-kappaB signaling, which alleviated experimental colitis. Thus, this compound may serve as a potential therapeutic agent for patients with CD.

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Reference£º
Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis¡ªI. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis