(o‐Benzo­quinone di­imine‐N,N′)dichlorobis(tri­phenyl­phosphine‐P)ruthenium(II) 1.33‐methanol 0.33‐di­chloro­methane solvate

The Ru atom in the title compound, [RuCl₂{P(C₆H₅)₃}₂{C₆H₄(NH)₂}]·1.33CH₃OH·0.33CH₂Cl₂, shows a six‐coordinate octahedral geometry, with a trans arrangement of the tri­phenyl­phosphine groups. One and a half mol­ecules of complex, two mol­ecules of methanol and a half mol­ecule of di­chloro­methane form the asymmetric unit, with crystallographic twofold rotation symmetry for the complex mol­ecule in a special position.     

Medicinal plant phytochemicals and their inhibitory activities against pancreatic lipase: molecular docking combined with molecular dynamics simulation approach

Obesity is the worst health risk worldwide, which is linked to a number of diseases. Pancreatic lipase is considered as an affective cause of obesity and can be a major target for controlling the obesity. The present study was designed to find out best phytochemicals against pancreatic lipase through molecular docking combined with molecular dynamics (MD) simulation. For this purpose, a total of 3770 phytochemicals were docked against pancreatic lipase and ranked them on the basis of binding affinity. Finally, 10 molecules (Kushenol K, Rosmarinic acid, Reserpic acid, Munjistin, Leachianone G, Cephamycin C, Arctigenin, 3-O-acetylpadmatin, Geniposide and Obtusin) were selected that showed strong bonding with the pancreatic lipase. MD simulations were performed on top five compounds using AMBER16. The simulated complexes revealed stability and ligands remained inside the binding pocket. This study concluded that these finalised molecules can be used as drug candidate to control obesity.     

On stress concentration in rectangular plates having rectangular inserts

This paper deals with a study of stress-concentration factors in finite rectangular plates with rectangular inserts. The paper includes the effects of insert size and its orientation on stress concentrations. Photoelastic models for this investigation are made from hard and soft plastics having different elastic properties.     

Influence of thyroid volume reduction on absorbed dose in ~(131)I therapy studied by using Geant4 Monte Carlo simulation

A simulation study has been performed to quantify the effect of volume reduction on the thyroid absorbed dose per decay and to investigate the variation of energy deposition per decay due to β- and γ-activity of ~(131)I with volume/mass of thyroid,for water,ICRP- and ICRU-soft tissue taken as thyroid material.A Monte Carlo model of the thyroid,in the Geant4 radiation transport simulation toolkit was constructed to compute the β- and γ-absorbed dose in the simulated thyroid phantom for various values of its volume.The effect of the size and shape of the thyroid on energy deposition per decay has also been studied by using spherical,ellipsoidal and cylindrical models for the thyroid and varying its volume in 1-25 cm~3 range.The relative differences of Geant4 results for different models with each other and MCNP results he well below 1.870%.The maximum relative difference among the Geant4estimated results for water with ICRP and ICRU soft tissues is not more than 0.225%.S-values for ellipsoidal,spherical and cylindrical thyroid models were estimated and the relative difference with published results lies within3.095%.The absorbed fraction values for beta particles show a good agreement with published values within 2.105%deviation.The Geant4 based simulation results of absorbed fractions for gammas again show a good agreement with the corresponding MCNP and EGS4 results(±6.667%) but have 29.032%higher values than that of MIRD calculated values.Consistent with previous studies,the reduction of the thyroid volume is found to have a substantial effect on the absorbed dose.Geant4 simulations confirm dose dependence on the volume/mass of thyroid in agreement with MCNP and EGS4 computed values but are substantially diiferent from MIRD8 data.Therefore,inclusion of size/mass dependence is indicated for ~(131)I radiotherapy of the thyroid.     

Entanglement generation by electric field background

The quantum vacuum is unstable under the influence of an external electric field and decays into pairs of charged particles, a process which is known as the Schwinger pair production. We propose and demonstrate that this electric field can generate entanglement. Using the Schwinger pair production for constant and pulsed electric fields, we study entanglement for scalar particles with zero spins and Dirac fermions. One can observe the variation of the entanglement produced for bosonic and fermionic modes with respect to different parameters.     

Superconducting Double Perovskite Bismuth Oxide Prepared by a Low‐Temperature Hydrothermal Reaction

Perovskite‐type structures (ABO₃) have received significant attention because of their crystallographic aspects and physical properties, but there has been no clear evidence of a superconductor with a double‐perovskite‐type structure, whose different elements occupy A and/or B sites in ordered ways. In this report, hydrothermal synthesis at 220 °C produced a new superconductor with an A‐site‐ordered double perovskite structure, (Na_0.25K_0.45)(Ba_1.00)₃(Bi_1.00)₄O₁₂, with a maximum T_c  of about 27 K.     

Formation and Dissolution of Twin ZnO Nanostructures Promoted by Water and Control over Their Emitting Properties

By using ZnO as a model system, the formation of twinned nanostructures has been investigated under microwave irradiation, exploiting experimental conditions ranging from purely solvothermal when N,N‐dimethylformamide was used, to purely hydrothermal when water was the solvent. A progressive increase in size, elongation and roughness of the surface was observed with increasing water content in the solvent mixture. Particular attention was paid to the reactivity of the ZnO surfaces towards dissolution. Our results show that the formation of twinned nanorods is a dynamic process and that the coupling interphase itself is highly reactive. Consequently, the twinned rods undergo a number of complex dissolution processes that are responsible for the appearance of a wide distribution of defects either on the surface or inside the structure. Poly(N‐vinyl pyrrolidone) influences the photoluminescent properties of the as‐synthesised materials and allows control of the ratio of the intensity of the UV and visible emission.     

Dynamics of the NbCl5‐Catalyzed Cycloaddition of Propylene Oxide and CO2: Assessing the Dual Role of the Nucleophilic Co‐Catalysts

A mechanistic study on the synthesis of propylene carbonate (PC) from CO₂ and propylene oxide (PO) catalyzed by NbCl₅ and organic nucleophiles such as 4‐dimethylaminopyridine (DMAP) or tetra‐n‐butylammonium bromide (NBu₄Br) is reported. A combination of in situ spectroscopic techniques and kinetic studies has been used to provide detailed insight into the reaction mechanism, the formation of intermediates, and interactions between the reaction partners. The results of DFT calculations support the experimental observations and allow us to propose a mechanism for this reaction.