Isomeric pyrazolo­[3,4-d]­pyrimidine-based mol­ecules: disappearance of dimerization due to interchanged substitutions

In 5-benzyl-1,7-di­methyl-4,5,6,7-tetra­hydro-1H-pyrazolo­[3,4-d]­pyrimidine-4,6-dione, C₁₄H₁₄N₄O₂, which crystallizes in space group P, weak intermolecular C—H⋯O hydrogen bonds generate dimers. The isomeric compound 1-benzyl-5,7-di­methyl-4,5,6,7-tetra­hydro-1H-pyrazolo­[3,4-d]­pyrimidine-4,6-dione, C₁₄H₁₄N₄O₂, crystallizes in space group P2₁/n, and shows no such dimerization. Instead, it exhibits C—H⋯π interactions with the phenyl ring. In both structures, the mol­ecules are linked by aromatic π–π-stacking interactions.     

On improved regularity of weak solutions of some degenerate,Anisotropic elliptic systems

Summary We consider a (possibly) vector-valued function u: R^N, Rⁿ, minimizing the integral , 2-2/(n*1)<p<2, whereD _i u=u/x _i or some more general functional retaining the same behaviour, we prove higher integrability for Du: D₁ u,..., D_n–1 u L^p/(p-1) and D_nu L²; this result allows us to get existence of second weak derivatives: D(D₁ u),...,D(D_n–1u)L² and D(D_n u) L _p.This work has been supported by MURST and GNAFA-CNR.     

Projectile motion with Mathematica

This note describes how to use the computer algebra system (CAS) Mathematica to analyse projectile motion with and without air resistance. For a projectile fired from ground level with an initial velocity ν ft/s at an angle θ degrees from the horizontal (0 < θ < 90°), it is well known that in the absence of air resistance, the projectile follows a parabolic path. However, this is not true if air resistance is taken into account. In the presence of air resistance, the equations of motion become complicated, thus making traditional handcalculation methods quite ineffective, and a powerful CAS such as Mathematica becomes an invaluable tool to better understand projectile motion. The note discusses how Mathematica can be used to create simulated experiments of projectiles with and without air resistance. These experiments result in several conjectures, leading to theorems.     

Synthesis and Spectral Studies of Some Novel 2,5,9,10-Tetrahydro [7,8-g]benzo-8-arylpyrazolo[4,5-e][1,5-b]benzoxazonine via Phase Transfer Catalysis

Treatment of 1H-4,5-dihydro-3-aryl-5-(2-hydroxyaryl)pyrazole with o-dibromoxylene under liquid-liquid phase transfer catalytic conditions using tetra-n-butylammonium hydrogen sulphate or [18]-crown-6 as PT catalyst, benzene/chloroform as organic phase and 50% aqueous potassium hydroxide as second phase, afforded novel 2,5,9,10-tetrahydro [7,8-g] benzo-8-arylpyrazolo[4,5-e] [1,5-b] benzoxazonines.     

Enhanced dielectric and electro-optical properties of a newly synthesised ferroelectric liquid crystal material by doping gold nanoparticle-decorated multiwalled carbon nanotubes

In this article, a newly synthesised ferroelectric liquid crystal (FLC) material, namely LAHS 22, has been characterised. The characterisation of the FLC material has been performed using dielectric relaxation spectroscopy, differential scanning calorimetry and polarisation optical microscopy. We observed an enhancement in the dielectric and electro-optical properties of the FLC material by incorporating gold nanoparticles (GNPs)-decorated multiwalled carbon nanotubes (MWCNTs). The GNPs-decorated MWCNTs cause an increment in dielectric dispersion (up to kHz), absorption, spontaneous polarisation and rotational viscosity of the FLC material. The pure and GNPs-decorated MWCNTs doped FLC cells were analysed by means of various dielectric spectroscopic and optical measurements. The observed enhancement in the dielectric and electro-optical properties of the FLC material has also been studied with concentration of GNPs-decorated MWCNTs in FLC material. The GNPs-decorated MWCNTs/FLC composites are not only of fundamental importance, but also useful materials for device applications such as liquid crystal displays and memory devices.     

Synthesis and computational studies of potent antimicrobial and anticancer indolone scaffolds with spiro cyclopropyl moiety as a novel design element

The indolones nucleus is the central core to develop new effective anticancer agents and its substitution at the 3-position can affect antitumor activity, 3-spirocyclopropyl-2-oxindoles have attracted the scientist's community to design and develop expedition's strategies towards their construction and explore the potential of this useful scaffold with their newer derivatives in medicinal world. The present paper describes the synthesis of 3-spirocyclopropyl-2-indolone derivatives in three steps via synthesis of ylide leading to methylene-indolinones followed by the formation of the final product spirocyclopropyl oxindole derivatives with improved yields. In this milieu we considered motivating to advance exploration the biological potencies and computational studies of our newly synthesized molecules. The aimed target molecules were screened for antimicrobial and anticancer activities where they exhibited substantial effective antimicrobial activities. Amongst them, potent compound, bromospirocyclopropyl indolone, 6d displayed encouraging MIC ranging from 0.007 to 0.49 μg/mL for gram positive microbes and also substantial anticancer activity with an IC₅₀ of 11.5 μg/mL. Finally, the computational modelling studies were performed to explore structure-activity relationship analysis. Active site of receptor protein shows docking scores of these molecules as - 5.78 kcal/mol and ?5.097 kcal/mol for the docked target proteins. The binding energy of the best score is found to be ?41.67 kcal/mol to ?44.67 kcal/mol. Thus, the present paper efficaciously validated spirocyclopropyl indolone framework for drug candidates as potent anticancer as well as antimicrobial compounds.     

Recent advances in application of the graphene-based membrane for water purification

Graphene is an atomic layer thick carbon-based material with unique two-dimensional architecture and extraordinary physiochemical, optical, electrical, and mechanical properties. Graphene and its derivatives show significant promises for the development of nanoporous ultrathin filtration membranes capable of molecular separation properties. Graphene-based nanofiltration membranes featuring distinct laminar structures can offer various novel mass-transport phenomena for purifying water, energy storage and separation, gas separation, and proton conductors. The latest developments in water purification techniques through graphene-based membranes including engineering, design, and fabrication of diverse graphene, graphene-oxide, and graphene-composite membranes are provided here in relation to their application paradigm for purifying water. The critical views on pollutant removal mechanisms for water purification along with optimization measures are specially highlighted. In addition, the challenges, shortcomings, and future prospects are pointed out. The green and large-scale synthesis technology of graphene coupling with advanced membrane fabrication techniques can promote these state-of-the-art nanofiltration membranes for a wide range of applications.     

Reduction of CO2 by nickel (II) macrocycle catalyst at HMDE

With the aim of finding a suitable electrocatalyst for the efficient reduction of carbon dioxide, the electrochemistry of nickel (II) complex of 1,3,6,9,11,14-hexaazatricyclo [12·2·1·1] octadecane was studied using cyclic voltammetry (CV) and controlled-potential electrolysis (CPE) techniques in the presence and absence of CO₂ in 100% H₂O, CH₃CN-H₂O mixtures (20–100%) and DMF-H₂O (70–100%) mixtures. The efficiency of this process is determined using the coulometry technique. CO is the major product in the gaseous phase and HCOOH the sole product formed in the solution phase.     

Synthesis,characterization, DNA cleavage and in vitro antimicrobial activities of copper(II) complexes of Schiff bases containing a 2,4-disubstituted thiazole

Six Cu(II) complexes of Schiff base ligands of arylidene-2-(4-(4-bromo/methoxy-phenyl)thiazol-2-yl) hydrazines have been synthesized, characterized and screened for DNA cleavage and antimicrobial activities. The chemical structures of the complexes were deduced by physicochemical and spectroscopic methods. Elemental analyses indicated that the stoichiometry of the complexes is CuL₂ (L = Schiff base ligand). The DNA cleavage activities of the complexes were evaluated by agarose gel electrophoresis in the presence and absence of oxidant (H₂O₂) and free radical scavenger (DMSO). All the six complexes showed significant nuclease activity in the presence of H₂O₂, and two of the complexes showed moderate nuclease activity even in the absence of oxidant. The complexes did not show nuclease activity in the presence of free radical scavenger. The compounds were tested for activity against selected bacteria and fungi.