3-(1,3-Benzodioxol-5-yl)-3H-benzo[f]isobenzofuran-1-one

In the title compound, C19H12O4, the dioxole ring adopts a flattened envelope conformation with the methyl­ene C at the flap [deviation = 0.104 (2) Å]. The benzene ring of the benzodioxole ring system makes a dihedral angle of 76.45 (5)° with the planar [maximum deviation = 0.016 (1) Å] 3H-benzo[f]isobenzofuran-1-one ring system. In the crystal structure, the mol­ecules are linked into C(5) chains running along the b axis by inter­molecular C—H⋯O hydrogen bonds. In addition, C—H⋯π inter­actions are observed

Understanding the Mechanism of Abrasive-Based Finishing Processes Using Mathematical Modeling and Numerical Simulation

Recent advances in technology and refinement of available computational resources paved the way for the extensive use of computers to model and simulate complex real-world problems difficult to solve analytically. The appeal of simulations lies in the ability to predict the significance of a change to the system under study. The simulated results can be of great benefit in predicting various behaviors, such as the wind pattern in a particular region, the ability of a material to withstand a dynamic load, or even the behavior of a workpiece under a particular type of machining. This paper deals with the mathematical modeling and simulation techniques used in abrasive-based machining processes such as abrasive flow machining (AFM), magnetic-based finishing processes, i.e., magnetic abrasive finishing (MAF) process, magnetorheological finishing (MRF) process, and ball-end type magnetorheological finishing process (BEMRF). The paper also aims to highlight the advances and obstacles associated with these techniques and their applications in flow machining. This study contributes the better understanding by examining the available modeling and simulation techniques such as Molecular Dynamic Simulation (MDS), Computational Fluid Dynamics (CFD), Finite Element Method (FEM), Discrete Element Method (DEM), Multivariable Regression Analysis (MVRA), Artificial Neural Network (ANN), Response Surface Analysis (RSA), Stochastic Modeling and Simulation by Data Dependent System (DDS). Among these methods, CFD and FEM can be performed with the available commercial software, while DEM and MDS performed using the computer programming-based platform, i.e., "LAMMPS Molecular Dynamics Simulator," or C, C++, or Python programming, and these methods seem more promising techniques for modeling and simulation of loose abrasive-based machining processes. The other four methods (MVRA, ANN, RSA, and DDS) are experimental and based on statistical approaches that can be used for mathematical modeling of loose abrasive-based machining processes. Additionally, it suggests areas for further investigation and offers a priceless bibliography of earlier studies on the modeling and simulation techniques for abrasive-based machining processes. Researchers studying mathematical modeling of various micro- and nanofinishing techniques for different applications may find this review article to be of great help

Polymorphic Signature of the Anti-inflammatory Activity of 2,2′- {[1,2-Phenylenebis(methylene)]bis(sulfanediyl)}bis(4,6- dimethylnicotinonitrile)

Weak noncovalent interactions are the basic forces in crystal engineering. Polymorphism in flexible molecules is very common, leading to the development of the crystals of same organic compounds with different medicinal and material properties. Crystallization of 2,2′- {[1,2-phenylenebis(methylene)]bis(sulfanediyl)}bis(4,6-dimethylnicotinonitrile) by evaporation at room temperature from ethyl acetate and hexane and from methanol and ethyl acetate gave stable polymorphs 4a and 4b, respectively, while in acetic acid, it gave metastable polymorph 4c. The polymorphic behavior of the compound has been visualized through singlecrystal X-ray and Hirshfeld analysis. These polymorphs are tested for anti-inflammatory activity via the complete Freund’s adjuvant-induced rat paw model, and compounds have exhibited moderate activities. Studies of docking in the catalytic site of cyclooxygenase-2 were used to identify potential anti-inflammatory lead compounds. These results suggest that the supramolecular aggregate structure, which is formed in solution, influences the solid state structure and the biological activity obtained upon crystallization

Counteranion-Dependent Reaction Pathways in the Protonation of Cationic Ruthenium−Vinylidene Complexes

The tetraphenylborate salts of the cationic vinylidene complexes [Cp*Ru=C=CHR(iPr2PNHPy)]+ (R = p-C6H4CF3 (1a-BPh4), Ph (1b-BPh4), p-C6H4CH3 (1c- BPh4), p-C6H4Br (1d-BPh4), tBu (1e-BPh4), H (1f-BPh4)) have been protonated using an excess of HBF4·OEt2 in CD2Cl2, furnishing the dicationic carbyne complexes [Cp*Ru≡CCH2R(iPr2PNHPy)]2+ (R = p-C6H4CF3 (2a), Ph (2b), p-C6H4CH3 (2c), p-C6H4Br (2d), tBu (2e), H (2f)), which were characterized in solution at low temperature by NMR spectroscopy. The corresponding reaction of the chloride salts 1a-Cl, 1b-Cl, 1c-Cl, and 1d-Cl followed a different pathway, instead affording the novel alkene complexes [Cp*RuCl(κ1(N),η2(C,C)-C5H4N-NHPiPr2CH=CHR)][BF4] (3a−d). In these species, the entering proton is located at the α- carbon atom of the former vinylidene ligand, which also forms a P−C bond with the phosphorus atom of the iPr2PNHPy ligand. To shed light on the reaction mechanism, DFT calculations have been performed by considering several protonation sites. The computational results suggest metal protonation followed by insertion. The coordination of chloride to ruthenium leads to alkenyl species which can undergo a P−C coupling to yield the corresponding alkene complexes. The noncoordinating nature of [BPh4]− does not allow the stabilization of the unsaturated species coming from the insertion step, thus preventing this alternative pathway

R-Allyl Nickel(II) Complexes with Chelating N-Heterocyclic Carbenes: Synthesis, Structural Characterization, and Catalytic Activity

The N-heterocyclic carbene (NHC) nickel complexes [(L)Ni(NHC)][BArF4] (ArF = 3,5-bis(trifluoromethyl)- phenyl; L = allyl (1), methylallyl (2); NHC = 1-(2-picolyl)-3-methylimidazol-2-ylidene (a), 1-(2-picolyl)-3-isopropylimidazol-2-ylidene (b), 1-(2-picolyl)-3-n-butylimidazol-2-ylidene (c), 1-(2-picolyl)-3-phenylimidazol-2-ylidene (d), 1-(2-picolyl)-3- methylbenzoimidazol-2-ylidene (e), 1-(2-picolyl)-4,5-dichloro-3-methylimidazol-2-ylidene (f)) have been obtained in high yields and characterized by NMR spectroscopy. Furthermore, 1d was unambiguously characterized by single-crystal X-ray crystallography. Complexes 1a−f/2a−f have shown catalytic activity toward dimerization and hydrosilylation of styrenes. In particular, 1a proved to be the most efficient catalyst in the dimerization of styrene derivatives in the absence of cocatalyst. Also, complexes 1a,d showed high selectivity and moderate to good yields in hydrosilylation reactions

Counteranion and Solvent Assistance in Ruthenium-Mediated Alkyne to Vinylidene Isomerizations

The complex [Cp*RuCl(iPr2PNHPy)] (1) reacts with 1-alkynes HC≡CR (R = COOMe, C6H4CF3) in dichloromethane furnishing the corresponding vinylidene complexes [Cp*Ru≡C≡CHR(iPr2PNHPy)]Cl (R = COOMe (2a- Cl), C6H4CF3 (2b-Cl)), whereas reaction of 1 with NaBPh4 in MeOH followed by addition of HC≡CR (R = COOMe, C6H4CF3) yields the metastable π-alkyne complexes [Cp*Ru(η2-HC≡CR)(iPr2PNHPy)][BPh4] (R = COOMe (3a-BPh4), C6H4CF3 (3b-BPh4)). The transformation of 3a-BPh4/3b-BPh4 into their respective vinylidene isomers in dichloromethane is very slow and requires hours to its completion. However, this process is accelerated by addition of LiCl in methanol solution. Reaction of 1 with HC≡CR (R = COOMe, C6H4CF3) in MeOH goes through the intermediacy of the π-alkyne complexes [Cp*Ru(η2-HC≡CR)(iPr2PNHPy)]Cl (R = COOMe (3a-Cl), C6H4CF3 (3b-Cl)), which rearrange to vinylidenes in minutes, i.e., much faster than their counterparts containing the [BPh4]− anion. The kinetics of these isomerizations has been studied in solution by NMR. With the help of DFT studies, these observations have been interpreted in terms of chloride- and methanolassisted hydrogen migrations. Calculations suggest participation of a hydrido−alkynyl intermediate in the process, in which the hydrogen atom can be transferred from the metal to the β-carbon by means of species with weak basic character acting as proton shuttles

Cinéticas de transformación de fases a 850 ºC de aceros inoxidables dúplex clásicos (2205 y 2507) y de uno nuevo de bajo contenido en níquel y alto en manganeso (DBNi)

Austenitic-ferritic stainless steels are formed by ferrite and austenite in a variable proportion between 30 % and 70 %. Their chemical composition conditions the ageing processes that can happen during heat treatments, where phases that hardens and brittles the material can be generated. Evolution of a new duplex stainless steel with lower nickel and higher nitrogen and manganese content maintained at 1123 K (critical precipitation temperature) up to 8 hours compared to classical ones (2205 and 2507) is presented. The study, done by magnetic measurements, XRD, optical and scanning electron microscopy and microanalysis, revealed a roughly similar behaviour for the three steels. The new one presents a higher initial stability, probably due to the high nitrogen and manganese contents; however, it also produces the higher final transformation due to the higher initial ferrite. A fine comparative analysis was done to correctly identify any phase; an accurate microanalysis in every generated phase was performed. All the steels tested are initially made on ferrite and austenite. After the ageing treatment, 8 hours at 1123 K, in the 2205 duplex steel a strong precipitation of sigma phase is observed, austenite and some of the original ferrite are also present; ferrite completely transforms in the 2507 duplex and austenite, sigma, secondary austenite and chromium nitride can be found; regarding the new duplex steel DBNi, austenite, ferrite, sigma, chi and chromium nitrides are detected.<br><br>Los aceros dúplex austeno-ferríticos están constituidos por ferrita y austenita en proporciones variables del 30 % al 70 %. Su composición química condiciona los procesos de envejecimiento que sufren durante los tratamientos térmicos, cuando se generan fases que endurecen y fragilizan el material. Este trabajo estudia la evolución de un nuevo inoxidable dúplex con bajo contenido en níquel y alto en nitrógeno y manganeso a 1123 K (temperatura crítica de precipitación) y tiempos de hasta 8 horas, comparándola con las de dos dúplex clásicos (2205 y 2507). El estudio, mediante medidas magnéticas, DRX y microscopías óptica y electrónica de barrido con microanálisis, reveló un comportamiento general similar en los tres aceros. El nuevo material presenta mayor estabilidad inicial, probablemente debido al elevado contenido en nitrógeno y manganeso, aunque produce la mayor cantidad de transformación final debido a la mayor cantidad inicial de ferrita. Para la identificación correcta de las fases se realizó un análisis comparativo determinando las composiciones químicas de las fases generadas. Todos los aceros ensayados están inicialmente constituidos por ferrita y austenita. Tras el envejecimiento, 8 horas a 1123 K, en el acero dúplex 2205 se observa una abundante formación de sigma, siguen presentes la austenita y parte de la ferrita original; en el dúplex 2507 la ferrita transforma totalmente y se identifican austenita, sigma, austenita secundaria y nitruros de cromo; respecto al nuevo dúplex DBNi, tras el tratamiento, se detecta austenita, ferrita, fases sigma y chi y nitruros de cromo

Enterovulvar and enteroanal fistula in a female patient infected with the human immunodeficiency virus

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