Month: April 2022

Mandapati, Pavan; Braun, Jason D.; Killeen, Charles; Davis, Rebecca L.; Williams, J. A. Gareth; Herbert, David E. published the article 《Luminescent Platinum(II) Complexes of N^N-^N Amido Ligands with Benzannulated N-Heterocyclic Donor Arms: Quinolines Offer Unexpectedly Deeper Red Phosphorescence than Phenanthridines》. Keywords: platinum chloride benzannulated amido ligand complex preparation phosphorescence; thermal stability DFT platinum chloride benzannulated amido ligand; crystal structure platinum chloride benzannulated amido ligand.They researched the compound: Dichloro(1,5-cyclooctadiene)platinum(II)( cas:12080-32-9 ).Category: alcohols-buliding-blocks. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:12080-32-9) here.

A platform for investigating the impact of π-extension in benzannulated, anionic pincer-type N^N-^N-coordinating amido ligands and their Pt(II) complexes is presented. Based on bis(8-quinolinyl)amine, sym. and asym. proligands bearing quinoline or π-extended phenanthridine (3,4-benzoquinoline) units are reported, along with their red-emitting, phosphorescent Pt(II) complexes of the form (N^N-^N)PtCl. Comparing the photophys. properties of complexes of (quinolinyl)amido ligands with those of π-extended (phenanthridinyl)amido analogs revealed a counterintuitive impact of site-selective benzannulation. Contrary to conventional assumptions regarding π-extension, and in contrast to isoenergetic lowest energy absorption bands and a red shift in fluorescence from the organic proligands, a blue shift of nearly 40 nm in the emission wavelength is observed for Pt(II) complexes with more extended bis(phenanthridinyl) ligand π-systems. Comparing the ground state and triplet excited state structures optimized from d. functional theory (DFT) and time-dependent-DFT calculations, we trace this effect to a greater rigidity of the benzannulated complexes, resulting in a higher energy emissive triplet state, rather than to a significant perturbation of orbital energies caused by π-extension. A counterintuitive impact of π-extension on luminescence from deep red emitting Pt(II) complexes of benzannulated, anionic pincer-type N^N-^N-coordinating amido ligands is reported. Contrary to conventional assumptions, isoenergetic lowest energy absorption bands and a red shift in fluorescence from the organic proligands, a blue shift in the emission wavelength is observed for Pt(II) complexes with more extended bis(phenanthridinyl) π-systems, traced to a greater rigidity of the benzannulated complexes and a higher energy triplet state.

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Reference of 1-(2-Methylthiazol-4-yl)ethanone. 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: 1-(2-Methylthiazol-4-yl)ethanone, is researched, Molecular C6H7NOS, CAS is 23002-78-0, about Synthesis of 4-acetylthiazole and its 2-carboxylic acid ethyl ester. Author is Sarodnick, Gerhard; Kempter, Gerhard.

4-Acetylthiazole (I, R = H) was prepared by treating BrCH2COCMe:NOH with P2S5 and HCONH2 to give 30% 4-acetylthiazole oxime which was treated with aqueous CH2O to give 65% I (R = H). I (R = Me, Ph) were also obtained by cleaving their oximes with CH2O. I (R = CO2Et) was prepared by thiolating Et oxamate, treating Et thiooxamate with BrCH2COCMe:NOH and cleaving the oxime with CH2O.

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Related Products of 16588-26-4. 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: 3-Bromo-4-chloronitrobenzene, is researched, Molecular C6H3BrClNO2, CAS is 16588-26-4, about A Predictive Substrate Model for Rat Glutathione S-Transferase 4-4.

Mol. modeling techniques have been used to derive a substrate model for class mu rat glutathione S-transferase 4-4 (GST 4-4). Information on regio- and stereoselective product formation of 20 substrates covering three chem. and structurally different classes was used to construct a substrate model containing three interaction sites responsible for Lewis acid-Lewis base interactions (IS1, IS2, and IS3), as well as a region responsible for aromatic interactions (IS4). Exptl. data suggest that the first protein interaction site (pIS1, interacting with IS1) corresponds with Tyr115, while the other protein interaction sites (pIS2 and pIS3) probably correspond with other Lewis acidic amino acids. All substrates exhibited pos. mol. electrostatic potentials (MEPs) near the site of conjugation with glutathione (GSH), as well as neg. MEP values near the position of groups with Lewis base properties (IS1, IS2, or IS3), which interact with pIS1, pIS2, or pIS3, resp. Obviously, complementarity between the MEPs of substrates and protein in specific regions is important. The substrate specificity and stereoselectivity of GST 4-4 are most likely determined by pIS1 and the distance between the site of GSH attack and Lewis base atoms in the substrates which interact with either pIS2, pIS3, or a combination of these sites. Interaction between aromatic regions in the substrate with aromatic amino acids in the protein further stabilizes the substrate in the active site. The predictive value of the model has been evaluated by rationalizing the conjugation to GSH of 11 substrates of GST 4-4 (representing 3 classes of compounds) which were not used to construct the model. All known metabolites of these substrates are explained with the model. As the computer-aided predictions appear to correlate well with exptl. results, the presented substrate model may be useful to identify new potential GST 4-4 substrates.

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In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Hydrogen bonding of pyrrole, indole and carbazole with substituted 1-phenyl-2-pyrrolidinones, published in 1979, which mentions a compound: 7661-33-8, mainly applied to LFER hydrogen bond phenylpyrrolidinone; equilibrium constant hydrogen bond; indole methylpyrrolidinone hydrogen bond; pyrrole methylpyrrolidinone hydrogen bond; carbazole methylpyrrolidinone hydrogen bond; IR hydrogen bond phenylpyrrolidinone, Name: 1-(4-Chlorophenyl)pyrrolidin-2-one.

The equilibrium constants (K) for the 1:1 H-bonded complexes between I (R = Me, Ph, substituted Ph) with pyrrole, indole, and carbazole were determined in CCl4 by IR. Hammett LFER were observed for each K and Δ υNH (the difference between pores and associated NH stretch). I (R = Me) is a stronger H acceptor than I (R = Ph, substituted Ph). The proton donor ability increases in the order; pyrrole < indole < carbazole. The ΔG°, ΔH°, ΔS° for the complexation are determined When you point to this article, it is believed that you are also very interested in this compound(7661-33-8)Name: 1-(4-Chlorophenyl)pyrrolidin-2-one and due to space limitations, I can only present the most important information.

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Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 1195-58-0, is researched, Molecular C7H3N3, about Dihydropyridines. XVIII. Atom localization energies of monocyanopyridines and symmetrical dicyanopyridines, the main research direction is cyanopyridines localization energy; localization energy cyanopyridines.Product Details of 1195-58-0.

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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Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 23002-78-0, is researched, Molecular C6H7NOS, about Heterocycles from amino ketones. XIV. Thiazolyl- and pyrrolylquinolines, the main research direction is quinoline; thiazoles; pyrrylquinolines; thiazolylquinolines.Electric Literature of C6H7NOS.

2-(R-Substituted)-4-(R1-substituted)-quinolines (I) [where R = 2-methylthiazol-4-yl (II), 2-phenylthiazol-4-yl, 2,4-dimethylthiazol-5-yl, 2-phenyl-4-methylthiazol-5-yl, 2-amino-4-methylthiazol-5-yl, or 2-pyrryl (III); and R1 = Me or Ph] were prepared by the method of K. et al. (1964). I showed pronounced fluorescence and were tested as fluorescence indicators. Reaction of MeCSNH2 with BrCH2COC(NOH)Me gave 2-methyl-4-acetylthiazole-3-oxime, which was saponified to 2-methyl-4-acetylthiazole.

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Product Details of 7661-33-8. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 1-(4-Chlorophenyl)pyrrolidin-2-one, is researched, Molecular C10H10ClNO, CAS is 7661-33-8, about Dipole moments of substituted 1-phenyl-2-pyrrolidones. Author is Virtanen, P. Olavi I.; Ruostesuo, Pirkko; Ruostesuo, Pirkko.

The dipole moments of 1-phenyl-2-pyrrolidone and its 2′-methyl, 3′-methyl, 4′-methyl, 2′-chloro, 3′-chloro, 4′-chloro, 2′-methoxy, 3′-methoxy, and 4′-methoxy derivatives were measured in dioxane at 30° and the dipole moments of the 1st 4 compounds also in cyclohexane at 30°. The dipole moments were larger in dioxane than in cyclohexane. The dipole moments of all the compounds except 1-(3-methoxyphenyl)-2-pyrrolidone and 1-(4-methoxyphenyl)-2-pyrrolidone agree with the values calculated by applying Eyring’s treatment and assuming free rotation of the pyrrolidonyl group about the bond joining it to the aromatic ring.

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The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Nuclear-substituted derivatives of 4,4′-diaminodiphenyl sulfone》. Authors are Berg, S. S..The article about the compound:3-Bromo-4-chloronitrobenzenecas:16588-26-4,SMILESS:BrC1=C(C=CC(=C1)[N+](=O)[O-])Cl).Computed Properties of C6H3BrClNO2. Through the article, more information about this compound (cas:16588-26-4) is conveyed.

The therapeutic effect of (4-H3NC6H4)3SO3 prompted the investigation of the halogen derivatives; these were tested orally in vivo against Staphylococcus aureus and Streptococcus pyogenes in mice; a decrease in toxicity in the order Cl < Br < iodine, together with corresponding decrease in activity, was observed 2,4-Br(O2N)C6H3NH2 (18.5 g.), through the diazo reaction, gives 12.5 g. 1-chloro-2-bromo-4-nitrobenzene, b0.1 100°, m. 61°. p-O2NC6H4SH (1.55 g.) and 0.4 g. NaOH in 20 cc. EtOH, added to 1.9 g. 3,4-Cl2C6H3NO2 in 10 cc. EtOH and refluxed 2 h., give 1.3 g. 2-chloro-4,4'-dinitrodiphenyl sulfide (I), yellow, m. 144°; the 2-Br analog, yellow, m. 159°, and the 2-I analog, yellow, m. 168°. 3,4-Cl2C6H3NO2 (15 g.) in 60 cc. EtOH, treated (5 min.) with 10 g. Na2S.9H2O in 40 cc. 25% aqueous EtOH and refluxed 6 h., gives 7.2 g. [2,4-Cl(O2N)C6H3]2S, yellow, m. 163°; the portion (3 g.) insoluble in 95% AcOH is the compound C24H12O5N4Cl4S2, probably RN(→O):NR, where R = 3,4-Cl[2,4-Cl(O2N)C6H3S]C6H3S-, red, m. 195°. 2,2'-Diiodo-4,4'-dinitrodiphenyl sulfide (II), pale red, m. 186°. 2,4-Br(O2N)C6H3OH yields an acetate (III), pale yellow, m. 86°; 13 g. III, 7.8 g. p-O2NC6H4SH, 3 g. K2CO3, and 100 cc. Me2CO, refluxed 2 h., yield 6 g. 4,4'-dinitro-2-acetoxydiphenyl sulfide (IV), yellow, m. 100°. Dropwise addition of 7.5 g. KMnO4 in 50 cc. hot H2O to 10 g. I in 150 cc. boiling AcOH gives 8 g. 2-chloro-4,4'-dinitrodiphenyl sulfone (V), m. 182-3°; 2-Br analog, m. 162°, 2-I analog, pale yellow, m. 165°; the sulfone from II, yellow, m. 260°. IV yields 4,4'-dinitro-2-hydroxydiphenyl disulfone, yellow, m. 216°. Reduced Fe (10 g.), added slowly to 5 g. V in 200 cc. boiling AcOH and the mixture heated 10 min. at 90°, gives 3 g. 2-chloro-4,4'-diaminodiphenyl sulfone, pale yellow, m. 114°; 2-Br analog, yellow, m. 157°; 2-I analog, buff, m. 207°. 2,2'-Dichloro-4,4'-diaminodiphenyl sulfone, orange, m. 263°; 2,2'-di-I analog, m. 280°. 4,4'-Diamino-2-hydroxydiphenyl sulfone, m. 134-5° [sulfate, m. 208° (decomposition)] (cf. Burton and Hoggarth, C.A. 39, 4854.7). When you point to this article, it is believed that you are also very interested in this compound(16588-26-4)Computed Properties of C6H3BrClNO2 and due to space limitations, I can only present the most important information.

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The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Dihydropyridines. XII. Electronic structure and reactivity of monocyanopyridines and symmetric dicyanopyridines》. Authors are Kuthan, J..The article about the compound:Pyridine-3,5-dicarbonitrilecas:1195-58-0,SMILESS:N#CC1=CC(C#N)=CN=C1).Product Details of 1195-58-0. Through the article, more information about this compound (cas:1195-58-0) is conveyed.

cf. CA 65, 3828a. The electronic structure of 2-cyanopyridine, 3-cyanopyridine, 4-cyanopyridine, 2,6-dicyanopyridine, and 3,5-dicyanopyridine were studied by means of the simple mol. orbital theory (HMO). The reactivity of these compounds toward nucleophilic reagents is discussed with respect to possible formation of corresponding dihydro derivatives or products with transformed functional groups. Ir, N.M.R., and uv spectra of the compounds studied are compared with the calculated values for the bond orders, π-electron densities, and with the theoretical excitation energies. Bond orders and π-electron densities as calculated on the basis of HMO-approximation are correlated with analogous data obtained by the self-consistent-field method.

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In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Selective synthesis of pyrrolidin-2-ones and 3-iodopyrroles via the ring contraction and deformylative functionalization of piperidine derivatives, published in 2019, which mentions a compound: 7661-33-8, mainly applied to piperidine ring contraction deformylative functionalization pyrrolidinone iodopyrrole synthesis, Product Details of 7661-33-8.

In this paper, a selective synthesis of pyrrolidin-2-ones and 3-iodopyrroles via the cascade reactions of N-substituted piperidines is presented [e.g., N-phenylpiperidine → N-phenyl-2-pyrrolidinone (58%) in presence of Cu(OAc)2/KI/Oxone/O2 in MeCN and N-phenylpiperidine → 3-iodo-N-phenylpyrrole (65%) in presence of Cu(OAc)2/I2/DMAP/O2 in MeCN]. Mechanistically, the formation of pyrrolidin-2-ones involves a domino process including the in situ formation of pyrrolidine-2-carbaldehyde followed by carboxylic acid formation, decarboxylation and ipso-oxidation On the other hand, 3-iodopyrroles are believed to be formed via the initial generation of pyrrolidine-2-carbaldehyde followed by carboxylic acid formation, decarboxylation, dehydrogenation, iodination and aromatization. Interestingly, either pyrrolidin-2-ones or 3-iodopyrroles could be obtained selectively from the same substrates, and the selectivity was easily tuned by using a specific oxidant and additive.

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