Day: April 2, 2022

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 3-Methyl-1H-pyrrole( cas:616-43-3 ) is researched.Recommanded Product: 3-Methyl-1H-pyrrole.Nguyen, Thuy; Stahl, Wolfgang; Nguyen, Ha Vinh Lam; Kleiner, Isabelle published the article 《14N nuclear quadrupole coupling and methyl internal rotation in 3-methylpyrrole investigated by microwave spectroscopy》 about this compound( cas:616-43-3 ) in Journal of Molecular Spectroscopy. Keywords: methylpyrrole nuclear quadrupole coupling. Let’s learn more about this compound (cas:616-43-3).

The mol. structure of 3-methylpyrrole in the gas phase has been determined using a combination of high-resolution spectroscopy and quantum chem. calculations The rotational spectrum was recorded using a mol. jet Fourier transform microwave spectrometer covering the frequency range from 2.0 to 26.5 GHz. The exptl. data were analyzed using the programs XIAM and BELGI-Cs-hyperfine. Because the internal rotor axis accidentally lies along the principal a-axis of inertia, the rho axis system and the principal axis system coincide, enabling a direct comparison of the fits. With the program XIAM, the rotational constants A = 8631.1629(12), B = 3342.19750(43), and C = 2445.73846(42) MHz were obtained. Torsional splittings due to internal rotation of the Me group were observed, leading to the determination of the V3 potential of 245.92445(31) cm-1. Hyperfine splittings arising from the nuclear quadrupole coupling of the 14N nucleus could be resolved, and the quadrupole coupling constants χaa = 1.4159(49) and χbb – χcc = 4.1622(86) MHz were found.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Safety of 5,6-Dichloropyrazine-2,3-dicarbonitrile. 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: 5,6-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about 2-Sulfanylidene-1,3-dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile. Author is Tomura, Masaaki.

In the title compound, C7N4S3, the mol. entity consisting of a 1,3-dithiole-2-thione with a fused pyrazine ring is planar, with an r.m.s. deviation of 0.042 (3) Å from the least-squares plane. In the crystal, mols. are linked via short intermol. S···N contacts [3.251 (4) and 3.308 (3) Å] between the S atom of the thiocarbonyl group and N atoms of the cyano groups.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

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.Hamdoush, Mahmoud; Ivanova, Svetlana S.; Koifman, Oskar I.; Kos’kina, Marina; Pakhomov, Georgy L.; Stuzhin, Pavel A. researched the compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile( cas:56413-95-7 ).Related Products of 56413-95-7.They published the article 《Synthesis, spectral and electrochemical study of perchlorinated tetrapyrazinoporphyrazine and its AlIII, GaIII and InIII complexes》 about this compound( cas:56413-95-7 ) in Inorganica Chimica Acta. Keywords: preparation aluminum gallium indium perchlorinated tetrapyrazinoporphyrazine complex; cyclic voltammetry aluminum gallium indium perchlorinated tetrapyrazinoporphyrazine complex. We’ll tell you more about this compound (cas:56413-95-7).

Complexes of octachloro substituted tetrapyrazinoporphyrazine with AlIII, GaIII and InIII (2a-c, (I: 2, 4, and 5)) were synthesized by direct melting of 5,6-dichloro-2,3-dicarbonitrile (1) with corresponding metal salt (AlIII chloride, GaIII and InIII hydroxydiacetates). Metal free macrocycle (II: 3) was prepared by catalytic demetalation of the InIII complex 2c (5) in the presence of chloride ions. Introduction of eight chlorine atoms to the peripheral positions of the TPyzPA macrocycle leads to a bathochromic shift of the Q band by 10-15 nm indicating narrowing of the HOMO-LUMO gap by 210-260 cm-1. The presence of eight electroneg. chlorine atoms facilitates the reduction of the TPyzPA macrocycle leading to the considerable pos. shift of the 1st reduction potentials for the metal complexes 2a-c (2, 4, and 5)(E1/2 approx. -0.16 V vs. Ag/AgCl in DMSO) and for the metal free macrocycle 3 (E1/2 = -0.04 V vs. Ag/AgCl in DMSO).

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

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, Article, Dalton Transactions called One-dimensional single-helix coordination polymer self-assembled by a crown-ether appended-N-heteroacene radical anion, Author is Isoda, Kyosuke; Takahashi, Hinako; Mutoh, Yuichiro; Hoshino, Norihisa; Akutagawa, Tomoyuki, which mentions a compound: 56413-95-7, SMILESS is N#CC1=NC(Cl)=C(Cl)N=C1C#N, Molecular C6Cl2N4, Formula: C6Cl2N4.

A crown-ether appended N-heteroacene 1 was reduced in the presence of NaBPh4 to the radical anion 2 by accepting one electron transferred from both the cathode and BPh4- as a reductant. The obtained radical anion 2 can function as a radical anion ligand to bridge two sodium ions to self-assemble into one-dimensional helical coordination polymers.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 3-Methyl-1H-pyrrole( cas:616-43-3 ) is researched.Recommanded Product: 616-43-3.Liu, Dachun; Lash, Timothy D. published the article 《Conjugated Macrocycles Related to the Porphyrins. 25.Proton NMR Spectroscopic Evidence for a Preferred [18]Annulene Substructure in Carbaporphyrins from the Magnitude of Selected 4JH,H CH:C-CH3 Coupling Constants》 about this compound( cas:616-43-3 ) in Journal of Organic Chemistry. Keywords: benzocarbaporphyrin preparation NMR. Let’s learn more about this compound (cas:616-43-3).

Two new benzocarbaporphyrins with four or five alkyl substituents have been synthesized by the “”3 + 1″” MacDonald methodol. At lower temperatures, the proton NMR spectrum of the asym. substituted carbaporphyrin I gave two NH resonances, while carbaporphyrin II, which retains a plane of symmetry, gave only one resonance of this kind. As no addnl. peaks were seen for the remaining protons, these data strongly support the proposal that a single tautomer predominates in solution where the two NH protons flank the interior CH. Carbaporphyrin I, which has a CH:CMe unit on the pyrrolic ring opposite the indene moiety, gave a long-range coupling constant of 4JMe,H = 1.3-1.4 Hz. On the other hand, the CH:CMe units of II, which correspond to the pyrrole rings on each side of the carbocyclic moiety, gave 4JMe,H = 0.9-1.0 Hz. These values are in accord with those expected if the exterior carbon-carbon bonds of the pyrrole units next to the indene ring are part of a fully delocalized 18π electron system, while the C:C bond of the remaining pyrrole ring retains substantial olefinic character.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Computed Properties of C6Cl2N4. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about Structure-Property Relationships and Nonlinear Optical Effects in Donor-Substituted Dicyanopyrazine-Derived Push-Pull Chromophores with Enlarged and Varied π-Linkers. Author is Bures, Filip; Cermakova, Hana; Kulhanek, Jiri; Ludwig, Miroslav; Kuznik, Wojciech; Kityk, Iwan V.; Mikysek, Tomas; Ruzicka, Ales.

Thirteen new, stable, push-pull systems featuring dimethylamino and pyrazine-2,3-dicarbonitrile moieties as the donor and acceptor, resp., and systematically extended and varied π-linkers were prepared and studied. Evaluation of the measured UV/Vis spectra, electrochem. data (cyclic voltammetry, rotating disk voltammetry, and polarog.), x-ray data, and exptl. determined and calculated hyperpolarizability values enabled structure-property studies; these revealed some important structural features that affected the efficiency of intramol. charge-transfer and nonlinear optical properties in this class of heterocyclic push-pull chromophores. The charge-transfer transition was most significantly affected by structural features such as π-linker length, chromophore planarity, and the number of 1,4-phenylene/ethynylene subunits in the π-linker.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about 5,6-Dicyano-2,3-dithiopyrazine (dcdmp) chemistry: synthesis and crystal structure of Au(III)(dcdmp)2 complexes and 2,3,7,8-tetracyano-1,4,6,9-tetraazathianthrene.Quality Control of 5,6-Dichloropyrazine-2,3-dicarbonitrile.

As an effort to explore new complexes of the 2,3-dicyano-5,6-dimercaptopyrazine (dcdmp) ligand with different transition metals, different salts containing both the Au(dcdmp)2 – complex and the new species 2,3,7,8-tetracyano-1,4,6,9-tetraazathianthrene (tctata), were obtained and characterized. Bu4N[Au(dcdmp)2] crystallizes in monoclinic space group C2/c, Z = 8 with a 35.147(4), b 9.527(1), c 21.792(2) Å and β 109.626(8)°. Its crystal structure consist of almost regular columns of [Au(dcdmp)2]-, stacked along b, surrounded by Bu4N+ cations. Bu4N[AuBr2(tctata)] crystallizes in triclinic space group P1̅, Z = 2, with a 10.986(1), b 13.230(2), c 13.791(1) Å, α 79.150(9), β 69.663(6), γ 70.254(9)°. The crystal packing is made by zigzag chains of tctata separated by layers of cations, with AuBr2 anions located in alternated cavities between the tctata chains and the cation layers. At last, Bu4N[Au(dcdmp)2].(tctata) crystallizes in monoclinic space group P21/n, Z = 4, with a 10.693(2), b 40.308(7), c 10.870(1) Å, β 92.16(1)°. Its crystal structure can be seen has a mix of those of the two preceding compounds It consists of bidimensional layers composed of out of registry parallel zigzag chains of alternating tctata and [Au(dcdmp)2]- units. The adjacent layers are separated by layers of [Bu4N]+. In the last two compounds the tctata appears as a planar mol.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Raman spectra of pyrroles and a few derivatives》. Authors are Stern, A.; Thalmayer, K..The article about the compound:3-Methyl-1H-pyrrolecas:616-43-3,SMILESS:CC1=CNC=C1).Recommanded Product: 3-Methyl-1H-pyrrole. Through the article, more information about this compound (cas:616-43-3) is conveyed.

Raman spectra were obtained for pyrrole and the following derivatives, 3-Me; 2,3-di-Me; 2,4-di-Et; 2-Et; 2-Me-4-Et; 2,4-di-Me-3,5-di-Et; 2,4-di-Et-3-Pr; 2,4-di-Et-3-Me. In pure pyrrole, frequencies corresponding to CC and CN double-bond vibrations and those of the methylene group were detected. These had only been found previously in substituted pyrroles. This indicates that free pyrrole also contains some of the pyrrolinene form and the earlier model of the mol. as proposed by Bonino, Manzoni-Ansidei and Pratesi (cf. C. A. 28,5336.8) must be modified.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Category: chiral-oxygen-ligands. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about Antioxidant-substituted tetrapyrazinoporphyrazine as a fluorescent sensor for basic anions. Author is Hill, Jonathan P.; Subbaiyan, Navaneetha K.; D’Souza, Francis; Xie, Yongshu; Sahu, Satyajit; Sanchez-Ballester, Noelia M.; Richards, Gary J.; Mori, Toshiyuki; Ariga, Katsuhiko.

Tetrapyrazinoporphyrazine substituted at its periphery with eight antioxidant 3,5-di-t-butyl-4-hydroxyphenyl groups behaves as a turn-on fluorescent sensor for fluoride anions. Conversely, the precursor antioxidant-substituted 1,2-phthalonitrile was found to act in turn-off mode suggesting that the origin of the phenomenon lies at the phenolate-substituted 1,4-pyrazinyl moiety.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 616-43-3, is researched, SMILESS is CC1=CNC=C1, Molecular C5H7NJournal, Article, Research Support, Non-U.S. Gov’t, Journal of Agricultural and Food Chemistry called Sensory and Instrumental Analyses of Volatiles Generated during the Extrusion Cooking of Oat Flours, Author is Parker, Jane K.; Hassell, Glynis M. E.; Mottram, Donald S.; Guy, Robin C. E., the main research direction is oat flour volatile compound extrusion cooking.Safety of 3-Methyl-1H-pyrrole.

Three batches of oats were extruded under four combinations of process temperature (150 or 180°C) and process moisture (14.5 and 18%). Two of the extrudates were evaluated by a sensory panel, and three were analyzed by GC-MS. Maillard reaction products, such as pyrazines, pyrroles, furans, and sulfur-containing compounds, were found in the most severely processed extrudates (high-temperature, low-moisture). These extrudates were also described by the assessors as having toasted cereal attributes. Lipid degradation products, such as alkanals, 2-alkenals, and 2,4-alkadienals, were found at much higher levels in the extrudates of the oat flour that had been debranned. It contained lower protein and fiber levels than the others and showed increased lipase activity. Extrudates from these samples also had significantly lower levels of Maillard reaction products that correlated, in the sensory anal., with terms such as stale oil and oatmeal. Linoleic acid was added to a fourth oat flour to simulate the result of increased lipase activity, and GC-MS anal. showed both an increase in lipid degradation products and a decrease in Maillard reaction products.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate