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Name: Pyridine-3,5-dicarbonitrile. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: Pyridine-3,5-dicarbonitrile, is researched, Molecular C7H3N3, CAS is 1195-58-0, about Vapor-phase oxidation and oxidative ammonolysis of some alkylpyridines on a vanadium-iron catalyst. Author is Suvorov, B. V.; Belova, N. A.; Kan, I. I.; Rakhimova, M. A..

Optimum conditions were determined for gas-phase oxidation and oxidative ammonolysis for each of 4 alkylpyridines (2- and 3-picoline, 2-methyl-5-ethylpyridine, 3,5-lutidine) over the catalyst 2V2O5·Fe2O3 in the presence or absence of H2O. At best, overall selectivity for oxygen- and nitrogen-containing derivatives (e.g., cyanopyridines) of pyridine reached 80-90%.

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Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Nippon Kagaku Zasshi called HMO [Hueckel molecular orbital] calculation and the reactivity of quinolinecarbonitriles and isoquinolinecarbonitriles with nucleophilic reagents, Author is Ide, Akio; Matsumori, Kunihiko; Ishizu, Kazuhiko; Watanabe, Hiroyasu, which mentions a compound: 1195-58-0, SMILESS is N#CC1=CC(C#N)=CN=C1, Molecular C7H3N3, SDS of cas: 1195-58-0.

Simple Hueckel MO calculations were carried out to explain the fact that the Grignard reagents attack the CN group of 2- and 4-quinolinecarbonitriles and 1- and 3-isoquinolinecarbonitriles, whereas the ring is attacked in the case of 3-quinolinecarbonitrile and 4-isoquinolinecarbonitrile. These facts could be explained by the reactivity indexes obtained with the following parameters: α + 0.5β for the Coulomg integral of N in the ring, α + 1.1β for the Coulomb integral of N of the cyano group, and 1.4β for resonance integral of the cyano group. The νCN absorption could be correlated with the π-bond order of the cyano group and the chem. shifts of H with the π-electron density (qr) by the equation: δ = 19.64 – 12.20qr. 1-Propionylisoquinoline, b5 125°, was prepared

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Lv, Xin; Bao, Weiliang published an article about the compound: 1-(4-Chlorophenyl)pyrrolidin-2-one( cas:7661-33-8,SMILESS:O=C1N(C2=CC=C(Cl)C=C2)CCC1 ).Application In Synthesis of 1-(4-Chlorophenyl)pyrrolidin-2-one. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:7661-33-8) through the article.

Employing Et 2-oxocyclohexanecarboxylate as a novel, efficient, and versatile ligand, the copper-catalyzed coupling reactions of various N/O/S nucleophilic reagents with aryl halides could be successfully carried out under mild conditions. A variety of products including N-arylamides, N-arylimidazoles, aryl ethers, and aryl thioethers were synthesized in good to excellent yields.

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Related Products of 1195-58-0. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: Pyridine-3,5-dicarbonitrile, is researched, Molecular C7H3N3, CAS is 1195-58-0, about Two-Phase Oxidations with Aqueous Hydrogen Peroxide Catalyzed by Amphiphilic Pyridinium and Diazinium Salts. Author is Hartman, Tomas; Sturala, Jiri; Cibulka, Radek.

Amphiphilic pyridinium and diazinium salts were shown to be effective catalysts in two-phase (water/chloroform or water/dichloromethane) sulfoxidations and N-oxidations with hydrogen peroxide under mild conditions. This unprecedented oxidation method utilizes covalent bonding of hydrogen peroxide to a simple pyridinium or diazinium nucleus to increase the lipophilicity of the hydroperoxide species and to subsequently activate it for oxidations in a non-polar medium. The catalytic efficiency was found to depend on the type of heteroarenium core and on the lipophilicity of the catalyst. Five series of heteroarenium catalysts were prepared and investigated: 1-Alkyl-3,5-dicyanopyridinium, 1-alkyl-3,5-dinitropyridinium, 1-alkyl-3-cyanopyrazinium, 1-alkyl-4-cyanopyrimidinium and 1-alkyl-4-(trifluoromethyl)pyrimidinium triflates (alkyl=butyl, hexyl, octyl, decyl, dodecyl and hexadecyl). Among them, the 1-octyl-3,5-dinitropyridinium and 1-decyl-4-(trifluoromethyl)pyrimidinium triflates were found to be superior catalysts, showing the best stability and the highest catalytic activity, achieving acceleration by a factor of 350 relative to the non-catalyzed reaction. In contrast to other organocatalytic two-phase oxidations that use hydrogen peroxide, the presented method is characterized by high chemoselectivity and low catalyst loading (5 mol%) and with the reactions being performed under mild conditions, i.e., at 25° using diluted hydrogen peroxide and a non-basic aqueous phase. The catalysts have simple structures and are readily available from com. materials. Practical applications are demonstrated via the oxidation of several types of sulfides and amines.

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Application of 1195-58-0. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: Pyridine-3,5-dicarbonitrile, is researched, Molecular C7H3N3, CAS is 1195-58-0, about Additivity of substituent effects on the proton affinity and gas-phase basicity of pyridines. Author is Ebrahimi, A.; Habibi-Khorasani, S. M.; Jahantab, M..

The change in the proton affinity (PA) and basicity (GB) of pyridine with substituents have been considered by quantum mech. methods at the B3LYP/6-311++G(d,p) level of theory. The PA and GB values increase by the electron-donating substituents and decrease by the electron-withdrawing substituents. The effects of substituents on the PA and GB are approx. additive. The deviations of changes that are predicted from the additivity of substituent effects are generally lower than 30% from the calculated changes. Linear relationships are observed between the calculated PA values of substituted pyridines and the topol. properties of electron d., the mol. electrostatic potentials (MEP), and the N-H bond lengths. In addition, well-defined relations are established between the calculated PA values and the Hammett constants, and the reaction constant (ρ) has been calculated for the protonation reaction. With some exceptions, the effect of substituents are also additive on the electron d. and its Laplacian calculated at N-H BCP, and the MEP values calculated around the N atom.

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Safety of Pyridine-3,5-dicarbonitrile. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: Pyridine-3,5-dicarbonitrile, is researched, Molecular C7H3N3, CAS is 1195-58-0, about Dihydropyridines. XVIII. Atom localization energies of monocyanopyridines and symmetrical dicyanopyridines. Author is Kuthan, Josef; Skala, Vratislav.

Satisfactory agreement was found between the exptl. data of nucleophilic and homolytic reactions of monocyanopyridines and sym. dicyanopyridines and the corresponding atom localization energies. The calculation of π-elec-tonic structure of these compounds was carried out by the Hueckel M.O. L.C.A.O. method.

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SDS of cas: 1195-58-0. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: Pyridine-3,5-dicarbonitrile, is researched, Molecular C7H3N3, CAS is 1195-58-0, about Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles Study.

Activation of the C-H bonds in ethane to form ethanol is a highly desirable, yet challenging, reaction. Metal-organic frameworks (MOFs) with open Fe sites are promising candidates for catalyzing this reaction. One advantage of MOFs is their modular construction from inorganic nodes and organic linkers, allowing for flexible design and detailed control of properties. In this work, we studied a series of single-metal atom Fe model systems with ligands that are commonly used as MOF linkers and tried to understand how one can design an optimal Fe catalyst. We found linear relationships between the binding enthalpy of oxygen to the Fe sites and common descriptors for catalytic reactions, such as the Fe 3d energy levels in different reaction intermediates. We further analyzed the three highest-barrier steps in the ethane oxidation cycle (including desorption of the product) with the Fe 3d energy levels. Volcano relationships are revealed with peaks toward higher Fe 3d energy and stronger electron-donating group functionalization of linkers. Furthermore, we found that the Fe 3d energy levels pos. correlate with the electron-donating strength of functional groups on the linkers. Finally, we validated our hypotheses on larger models of MOF-74 iron sites. Compared with MOF-74, functionalizing the MOF-74 linkers with NH2 groups lowers the enthalpic barrier for the most endothermic step in the reaction cycle. Our findings provide insight for catalyst optimization and point out directions for future exptl. efforts.

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The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Oxidation of organic compounds. XCIV. Synthesis of 3,5-dicyanopyridine by the oxidative ammonolysis of 3,5-butidine》. Authors are Suvorov, B. V.; Kagarlitskii, A. D.; Belova, N. A.; Kutzhanov, R. T..The article about the compound:Pyridine-3,5-dicarbonitrilecas:1195-58-0,SMILESS:N#CC1=CC(C#N)=CN=C1).Safety of Pyridine-3,5-dicarbonitrile. Through the article, more information about this compound (cas:1195-58-0) is conveyed.

Ammoxidation of 3,5-lutidine (I) using 1:9:17 I-O-NH3 at 350° in the presence of fused vanadium oxide-titanium oxide with a 0.5 sec contact time gave 40% 3,5-pyridinedicarbonitrile (II) and 5-methyl-3-pyridinecarbonitrile. Hydrolysis of II in aqueous NaOH gave 3,5-pyridinedicarboxylic acid.

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Electric Literature of C7H3N3. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: Pyridine-3,5-dicarbonitrile, is researched, Molecular C7H3N3, CAS is 1195-58-0, about HMO [Hueckel molecular orbital] calculation and the reactivity of quinolinecarbonitriles and isoquinolinecarbonitriles with nucleophilic reagents. Author is Ide, Akio; Matsumori, Kunihiko; Ishizu, Kazuhiko; Watanabe, Hiroyasu.

Simple Hueckel MO calculations were carried out to explain the fact that the Grignard reagents attack the CN group of 2- and 4-quinolinecarbonitriles and 1- and 3-isoquinolinecarbonitriles, whereas the ring is attacked in the case of 3-quinolinecarbonitrile and 4-isoquinolinecarbonitrile. These facts could be explained by the reactivity indexes obtained with the following parameters: α + 0.5β for the Coulomg integral of N in the ring, α + 1.1β for the Coulomb integral of N of the cyano group, and 1.4β for resonance integral of the cyano group. The νCN absorption could be correlated with the π-bond order of the cyano group and the chem. shifts of H with the π-electron density (qr) by the equation: δ = 19.64 – 12.20qr. 1-Propionylisoquinoline, b5 125°, was prepared

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SDS of cas: 1195-58-0. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: Pyridine-3,5-dicarbonitrile, is researched, Molecular C7H3N3, CAS is 1195-58-0, about Electron-Deficient Heteroarenium Salts: An Organocatalytic Tool for Activation of Hydrogen Peroxide in Oxidations. Author is Sturala, Jiri; Bohacova, Sona; Chudoba, Josef; Metelkova, Radka; Cibulka, Radek.

A series of monosubstituted pyrimidinium and pyrazinium triflates and 3,5-disubstituted pyridinium triflates were prepared and tested as simple catalysts of oxidations with hydrogen peroxide, using sulfoxidation as a model reaction. Their catalytic efficiency strongly depends on the type of substituent and is remarkable for derivatives with an electron-withdrawing group, showing reactivity comparable to that of flavinium salts which are the prominent organocatalysts for oxygenations. Because of their high stability and good accessibility, 4-(trifluoromethyl)pyrimidinium and 3,5-dinitropyridinium triflates are the catalysts of choice and were shown to catalyze oxidation of aliphatic and aromatic sulfides to sulfoxides, giving quant. conversions, high preparative yields and excellent chemoselectivity. The high efficiency of electron-poor heteroarenium salts is rationalized by their ability to readily form adducts with nucleophiles, as documented by low pKR+ values (pKR+ < 5) and less neg. reduction potentials (Ered > -0.5 V). Hydrogen peroxide adducts formed in situ during catalytic oxidation act as substrate oxidizing agents. The Gibbs free energies of oxygen transfer from these heterocyclic hydroperoxides to thioanisole, obtained by calculations at the B3LYP/6-311++g(d,p) level, showed that they are much stronger oxidizing agents than alkyl hydroperoxides and in some cases are almost comparable to derivatives of flavin hydroperoxide acting as oxidizing agents in monooxygenases.

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