Month: November 2022

Feskov, Serguei V. published the artcileShort-Time Dynamics of Radical-Ion Pairs Produced by Photoinduced Electron Transfer in Solution: The Magnetic Field Effect, Category: nitriles-buliding-blocks, the main research area is dimethylanthracene phthalonitrile electron transfer magnetic field effect.

Kinetics of radical-ion pairs (RIPs) formed by photoinduced electron transfer in solution, as well as triplet and singlet products of their recombination, are studied within a general theory of spin-selective charge transfer assisted by diffusion of reactants in solution The RIPs are assumed to be created in the singlet state, and their coherent singlet-triplet evolution is described in terms of isotropic hyperfine interaction (HFI) and Δg mechanisms. A set of quantum-classical model equations is solved numerically using the time propagator splitting technique. Numerical simulations are carried out on a prototype photochem. reaction involving bimol. electron transfer between 9,10-dimethylanthracene (DMeA) and phthalonitrile (PN) in acetonitrile (ACN) solution Time-dependent populations of all electronic and spin states, as well as spatial distributions of reactants in the course of forward and backward charge transfer are calculated and analyzed. Particularly, spatial profiles of charge recombination (CR) in singlet and triplet RIPs are shown to differ significantly, with a significant part of the singlet RIPs undergoing distant (non-contact) recombination. The effect of a strong (saturating) magnetic field on the triplet CR product yield in these reactions is studied. For the HFI-induced coherent spin transitions, the time-dependent magnetic field effect is shown to decrease with time. A phenomenon of suppressing the triplet CR product yield in RIPs with the HFI- and Δg-induced coherent spin transitions in moderate magnetic fields is investigated and its phys. origins are discussed.

Applied Magnetic Resonance published new progress about Excited singlet state. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Category: nitriles-buliding-blocks.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Liu, Limin published the artcileThe excited state behavior of Group IA alkaline-metal phthalocyanines revealed by photoluminescence and singlet oxygen formation, Application of Phthalonitrile, the main research area is metallophthalocyanine fluorescence excited state singlet oxygen formation; Fluorescence lifetime; Fluorescence spectra; Group IA metal phthalocyanine; Singlet oxygen formation; UV–Vis absorption.

Group IA alk.-metal phthalocyanine (Pc) complexes (Li2Pc, Na2Pc, K2Pc, Rb2Pc, Cs2Pc) have been synthesized and purified to study their excited state behavior. Their UV-Vis electronic absorption spectra, fluorescence emission and excitation spectra, fluorescence quantum yields and lifetimes, as well as singlet oxygen formation quantum yields have been measured in DMF. These photophys. properties are compared with that of H2Pc. The fluorescence and singlet oxygen formation properties reveal that alk. metal Pcs show weak heavy atom effect. The results also reveal that alk.-metal Pcs (Na2Pc, K2Pc, Rb2Pc, and Cs2Pc) show very different excited singlet state (S1) behavior from that of Li2PC and H2Pc. While S1 decay of Li2PC is mainly via intersystem crossing and fluorescence, the S1 decay of M2Pc (M = Na, K, Rb, Cs) is mainly metal ion dissociation: M2Pc(S1) → 2 M+ + [Pc]2-(S1), in addition to the intersystem crossing.

Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy published new progress about Excited singlet state. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Application of Phthalonitrile.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Ohno, Hajime published the artcileDirect dimethyl carbonate synthesis from CO2 and methanol catalyzed by CeO2 and assisted by 2-cyanopyridine: a cradle-to-gate greenhouse gas emission study, Application In Synthesis of 100-70-9, the main research area is dimethyl carbonate carbon dioxide methanol CeO2 cyanopyridine greenhouse gas.

The direct synthesis of di-Me carbonate (DMC) from CO2 and methanol is an attractive alternative route utilizing CO2 instead of toxic phosgene as a carbonate source. The route is thermodynamically difficult because of the equilibrium limitation of the reaction 2CH3OH + CO2 → (CH3O)2O + H2O. In addition, the azeotrope formed by DMC and methanol makes the separation of DMC from unreacted methanol complex and energy intensive. The use of CeO2 and 2-cyanopyridine as a catalyst and dehydration agent solved both the equilibrium constraint and the separation challenge. In this study, the direct DMC synthesis from CO2 and methanol over CeO2 with 2-cyanopyridine was evaluated in terms of greenhouse gas (GHG) emission with the aid of process simulation. It was validated that the cradle-to-gate greenhouse gas emission attributed to the product of this system (0.39 kg-CO2-eq per kg-DMC) becomes much lower than that in conventional commercialized processes. The heat exchange in the process reduced the emission further to 0.34 kg-CO2-eq per kg-DMC. Among the items associated with emissions, methanol consumption shared the largest part (0.63 kg-CO2-eq per kg-DMC), while the converted CO2 was regarded as an important offset (-0.49 kg-CO2-eq per kg-DMC). It is due to the use of the typical methanol production from natural gas (0.88 kg-CO2-eq per kg-methanol). It suggests that if the methanol production with its associated GHG emission accounting for less than 0.41 or 0.34 kg-CO2-eq per kg-methanol is applicable for with or without heat-exchanging cases, the presented process achieves neg. emission. Furthermore, based on the results, the requirements for the practical process implementation are discussed by comparing the lifecycle GHG emission results with other DMC synthesis routes.

Green Chemistry published new progress about Dehydration catalysts. 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, Application In Synthesis of 100-70-9.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Wong, Ying-Chieh published the artcileLewis Basic Sulfide Catalyzed Electrophilic Bromocyclization of Cyclopropylmethyl Amide, Application In Synthesis of 97009-67-1, the main research area is electrophilic bromocyclization cyclopropylmethyl amide Lewis base sulfide catalyst; oxazoline oxazine stereoselective preparation.

A Lewis basic sulfide catalyzed electrophilic bromocyclization of cyclopropylmethyl amide has been developed. The catalytic protocol is applicable to both 1,1- and 1,2-substituted cyclopropylmethyl amides, giving oxazolines and oxazines, e.g. I and II, in good yields and excellent diastereoselectivity.

Organic Letters published new progress about Cyclization catalysts. 97009-67-1 belongs to class nitriles-buliding-blocks, name is 1-(4-Fluorophenyl)cyclopropanecarbonitrile, and the molecular formula is C10H8FN, Application In Synthesis of 97009-67-1.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Reich, Siegfried H. published the artcileSubstituted Benzamide Inhibitors of Human Rhinovirus 3C Protease: Structure-Based Design, Synthesis, and Biological Evaluation, Related Products of nitriles-buliding-blocks, the main research area is unsaturated cinnamate ester benzamide preparation rhinovirus protease inhibitor; library unsaturated cinnamate ester benzamide preparation rhinovirus protease inhibitor; structure benzamide rhinovirus protease inhibition; crystal structure rhinovirus 3C protease benzamide unsaturated cinnamate ester.

A series of nonpeptide benzamide-containing inhibitors of human rhinovirus (HRV) 3C protease (3CP) was identified using structure-based design. The design, synthesis, and biol. evaluation of these inhibitors are reported. A Michael acceptor was combined with a benzamide core mimicking the P1 recognition element of the natural 3CP substrate. α,β-Unsaturated cinnamate esters such as I irreversibly inhibited the 3CP and displayed antiviral activity (EC50 0.60 μM, HRV-16 infected H1-HeLa cells). On the basis of cocrystal structure information, a library of substituted benzamide derivatives was prepared using parallel synthesis on solid support. A 1.9 Å cocrystal structure of a benzamide inhibitor II in a complex with 3CP revealed a binding mode similar to that initially modeled wherein covalent attachment of the nucleophilic cysteine residue is observed Benzamide-containing unsaturated ketone inhibitors displayed potent reversible inhibition but were inactive in the cellular antiviral assay and were found to react with nucleophilic thiols such as DTT.

Journal of Medicinal Chemistry published new progress about Combinatorial library. 269411-71-4 belongs to class nitriles-buliding-blocks, name is 3-Amino-5-methoxybenzonitrile, and the molecular formula is C8H8N2O, Related Products of nitriles-buliding-blocks.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Yamamoto, Keizou published the artcileProduction of R-(-)-ketoprofen from an amide compound by Comamonas acidovorans KPO-2771-4, Synthetic Route of 42872-30-0, the main research area is ketoprofen isomer manufacture Comamonas; amidase ketoprofen forming stereospecificity Comamonas.

R-(-)-ketoprofen (I) was produced from racemic 2-(3′-benzoylphenyl)propionamide (keto-amide) by the isolated bacterial strain C. acidovorans KPO-2771-4. Sodium fumarate as the C source and 2-azacyclononanone or isobutyronitrile as the enhancer in the culture medium were effective for bacterial growth and the enhancement of I-producing activity. I produced from the keto-amide by resting cells was present in 99% enantiomeric excess. C. acidovorans KPO-2771-4 has an R-enantioselective amidase for keto-amide because the purified amidase from the bacterium hydrolyzed keto-amide, producing optically pure I and NH3.

Applied and Environmental Microbiology published new progress about Comamonas acidovorans. 42872-30-0 belongs to class nitriles-buliding-blocks, name is 2-(3-Benzoylphenyl)propanenitrile, and the molecular formula is C16H13NO, Synthetic Route of 42872-30-0.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Arunachalam, Rajendran published the artcileCatalytic Conversion of Carbon Dioxide Using Binuclear Double-Stranded Helicates: Cyclic Carbonate from Epoxides and Diol, Application of Picolinonitrile, the main research area is transition metal Schiff pyridylaldehyde malonohydrazide succinohydrazide glutarohydrazide complex preparation; carbonation catalyst transition metal Schiff pyridylaldehyde malonohydrazide succinohydrazide glutarohydrazide; crystal structure transition metal Schiff pyridylaldehyde malonohydrazide succinohydrazide glutarohydrazide.

The construction of sophisticated mol. architectures from chem. subunits requires careful selection of the spacers, precise synthetic strategies, and substantial efforts. The authors report a series of binuclear double-stranded helicates synthesized from different combinations of pyridyl hydrazone-based multidentate ligands (H2L1, H2L2, H2L3) by increasing the methylene spacer and transition metals (Co, Ni, and Zn). The ligands H2L1 (N’1,N’3-bis((E)-pyridin-2-ylmethylene)malonohydrazide), H2L2 (N’1,N’4-bis((E)-pyridin-2-ylmethylene)succinohydrazide), and H2L3 (N’1,N’5-bis((E)-pyridin-2-ylmethylene)glutarohydrazide) and their resp. complexes with Co, Ni, and Zn were obtained. Single-crystal X-ray diffraction studies of these binuclear metallohelicates confirm the double-stranded helical structure of the complexes derived from H2L2. The set of helicates Co-1, Co-2, and Co-3; Ni-1, Ni-2, and Ni-3; and Zn-1, Zn-2, and Zn-3 were investigated for its catalytic activity in the cyclic carbonate formation reaction. Intriguingly, among the synthesized catalyst, Co-1 was found to be better in terms of conversions with the calculated TOF (turnover frequency) of 128/h. The catalytic performance was significantly improved by adding 0.2 mmol of tetrabutylammonium bromide by achieving 76% conversion in 30 min, with the observed TOF of 15,934 h-1/mol. and 7967 h-1/Co center. The results obtained herein show that the double-stranded helicates are effective catalysts for converting both terminal and non-terminal epoxides into their corresponding cyclic carbonates. The striking feature of this catalytic protocol lies in demonstrating the catalytic activity for the conversion of diol to cyclic carbonate, and the detailed kinetic experiments tempted us to propose a tentative reaction mechanism for this conversion.

ACS Omega published new progress about Carbonation catalysts. 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, Application of Picolinonitrile.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Becker, Peter published the artcileDesigning Homogeneous Bromine Redox Catalysis for Selective Aliphatic C-H Bond Functionalization, HPLC of Formula: 73217-11-5, the main research area is sulfonamide bromine mCPBA light oxidation intramol amination catalyst; pyrrolidine sulfonyl preparation; oxaziridine sulfonyl preparation; C−H functionalization; Hofmann-Löffler reaction; amination; bromine; catalysis.

The potential of homogeneous oxidation catalysis employing bromine has remained largely unexplored. We herein show that the combination of a tetraalkylammonium bromide and meta-chloroperbenzoic acid offers a unique catalyst system for the convenient and selective oxidation of saturated C(sp3)-H bonds upon photochem. initiation with day light. This approach enables remote, intramol., position-selective C-H amination as demonstrated for 20 different examples. For the first time, an N-halogenated intermediate was isolated as the active catalyst state in a catalytic Hofmann-Loffler reaction. In addition, an expeditious one-pot synthesis of N-sulfonyl oxaziridines from N-sulfonamides was developed and exemplified for 15 transformations. These pioneering examples provide a change in paradigm for mol. catalysis with bromine.

Angewandte Chemie, International Edition published new progress about Amination (intramol.). 73217-11-5 belongs to class nitriles-buliding-blocks, name is 2-(2-(Bromomethyl)phenyl)acetonitrile, and the molecular formula is C9H8BrN, HPLC of Formula: 73217-11-5.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Jaiswal, Anjali published the artcileA convenient synthesis of N-(hetero)arylamides by the oxidative coupling of methylheteroarenes with amines, Quality Control of 1885-29-6, the main research area is heteroarylamide preparation copper acetate elemental sulfur DMSO; methylpyridine methylbenzimidazole amine direct oxidative amidation.

An oxidative amidation of 2-methylpyridines/2-methylbenzimidazole with amines using copper acetate and elemental sulfur in DMSO to afford various N-(hetero)arylamides has been accomplished. Mechanistic studies reveal the intermediacy of N-(pyridin-2-ylmethyl)aniline and confirm the role of DMSO as the oxygen source.

Organic & Biomolecular Chemistry published new progress about Amidation (oxidative). 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, Quality Control of 1885-29-6.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Yuan, Gankun published the artcileNovel Targeted Photosensitizer as an Immunomodulator for Highly Efficient Therapy of T-Cell Acute Lymphoblastic Leukemia, Computed Properties of 91-15-6, the main research area is dasatinib zinc phthalocyanine PDT photosensitizer preparation acute lymphoblastic leukemia.

Dasatinib is a kinase-targeted drug used in the treatment of leukemia. Regrettably, it remains far from optimal medicine due to insurmountable drug resistance and side effects. Photodynamic therapy (PDT) has proven that it can induce systemic immune responses. However, conventional photosensitizers as immunomodulators produce anticancer immunities, which are inadequate to eliminate residual cancer cells. Herein, a novel compound 4 was synthesized and investigated, which introduces dasatinib and zinc(II) phthalocyanine as the targeting and photodynamic moiety, resp. Compound 4 exhibits a high affinity to CCRF-CEM cells/tumor tissues, which overexpress lymphocyte-specific protein tyrosine kinase (LCK), and preferential elimination from the body. Meanwhile, compound 4 shows excellent photocytotoxicity and tumor regression. Significantly, compound 4-induced PDT can obviously enhance immune responses, resulting in the production of more immune cells. We believe that the proposed manner is a potential strategy for the treatment of T-cell acute lymphoblastic leukemia.

Journal of Medicinal Chemistry published new progress about Acute T-cell leukemia. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Computed Properties of 91-15-6.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts