Potential energy shift for a screened Coulomb potential

Utilizing Hartree-Fock self-consistent field wave functions, accurate values of the potential energy shift at the nucleus due to atomic electrons have been determined for a large number of atoms. An extensive numerical table of values of the shift,V ₀, is given and comparison is made with earlier approximate results obtained from the Thomas-Fermi and Thomas-Fermi-Dirac statistical models and with estimates fromK binding energy data. In the calculation of screening corrections to Fermi functions, the Hartree-Fock results present a considerable improvement over earlier estimates from the aforementioned methods.     

Alkane C-H activation and catalysis by an O-donor ligated iridium complex

The first examples of well-defined, O-donor ligated, late-metal complexes that are competent for alkane C-H activation are reported. These complexes exhibit thermal and protic stability and are efficient catalysts for H/D exchange reactions with alkanes.     

Norm Inequalities Related to the Heron and Heinz Means

In this article, we present several inequalities treating operator means and the Cauchy–Schwarz inequality. In particular, we present some new comparisons between operator Heron and Heinz means, several generalizations of the difference version of the Heinz means and further refinements of the Cauchy–Schwarz inequality. The techniques used to accomplish these results include convexity and Löwner matrices.     

A Membrane-Free Neutral pH Formate Fuel Cell Enabled by a Selective Nickel Sulfide Oxygen Reduction Catalyst

Polymer electrolyte membranes employed in contemporary fuel cells severely limit device design and restrict catalyst choice, but are essential for preventing short-circuiting reactions at unselective anode and cathode catalysts. Herein, we report that nickel sulfide Ni₃S₂ is a highly selective catalyst for the oxygen reduction reaction in the presence of 1.0 m formate. We combine this selective cathode with a carbon-supported palladium (Pd/C) anode to establish a membrane-free, room-temperature formate fuel cell that operates under benign neutral pH conditions. Proof-of-concept cells display open circuit voltages of approximately 0.7 V and peak power values greater than 1 mW cm⁻², significantly outperforming the identical device employing an unselective platinum (Pt) cathode. The work establishes the power of selective catalysis to enable versatile membrane-free fuel cells.     

Type I ‘Lighted Metal-free’ Photosensitizing Assemblies of Phenazine for Aerobic Oxidative Transformations

Highly photostable supramolecular photosensitizing ‘lighted metal-free’ assemblies of DPZ-Th have been developed which show strong absorption in the visible region and excellent electron transportation potential from donor to acceptor units. The as-prepared assemblies of DPZ-Th activate aerial oxygen to generate Type I reactive oxygen species (ROS) under visible-light irradiation in mixed aqueous media. Owing to these properties, the as-prepared DPZ-Th assemblies exhibit high photocatalytic activity in catalyzing the aerobic oxidative coupling of benzylamines and synthesis of quinazolines. Various spectroscopic studies support the participation of Type I reactive species in the reaction mechanism. The ‘pure’ oxygen environment was not needed for carrying out these transformations and all the reactions proceed very well under aerial conditions to furnish the desired products in high yields.     

Isolation,structural elucidation and cytotoxicity evaluation of a new pentahydroxy-pimarane diterpenoid along with other chemical constituents from Aerva lanata

Aervalanata possesses various useful medicinal and pharmaceutical activities. Phytochemical investigation of the plant has now led to the isolation of a new 2α,3α,15,16,19-pentahydroxy pimar-8(14)-ene diterpenoid (1) together with 12 other known compounds identified as β-sitosterol (2), β-sitosterol-3-O-β-D-glucoside (3), canthin-6-one (4), 10-hydroxycanthin-6-one (aervine, 5), 10-methoxycanthin-6-one (methylaervine, 6), β-carboline-1-propionic acid (7), 1-O-β-D-glucopyranosyl-(2S,3R,8E)-2-[(2′R)-2-hydroxylpalmitoylamino]-8-octadecene-1,3-diol (8), 1-O-(β-D-glucopyranosyl)-(2S,3S,4R,8Z)-2-[(2′R)-2′-hydroxytetracosanoylamino]-8(Z)-octadene-1,3,4-triol (9), (2S,3S,4R,10E)-2-[(2′R)-2′-hydroxytetracosanoylamino]-10-octadecene-1,3,4-triol (10), 6′-O-(4″-hydroxy-trans-cinnamoyl)-kaempferol-3-O-β-D-glucopyranoside (tribuloside, 11), 3-cinnamoyltribuloside (12) and sulfonoquinovosyldiacylglyceride (13). Among these, six compounds (8–13) are reported for the first time from this plant. Cytotoxicity evaluation of the compounds against five cancer cell lines (CHO, HepG2, HeLa, A-431 and MCF-7) shows promising IC₅₀ values for compounds 4, 6 and 12.     

A cesium fluoride promoted efficient and rapid multicomponent synthesis of functionalized 2-amino-3-cyano-4H-pyran and spirooxindole derivatives

A rapid, one-pot and highly efficient protocol for the synthesis of pharmaceutically interesting functionalized 2-amino-3-cyano-4H-pyran and spirooxindole derivatives has been developed using commercially available Cs F as a catalyst in the reaction of malononitrile and aryl aldehydes or isatins with 1,3-cyclohexanediones. The major advantages of this methodology are excellent yield at ambient temperature, very short reaction time(5–10 min), and use of an inexpensive catalyst.     

Selective biocatalytic deacylation studies on furanose triesters: a novel and efficient approach towards bicyclonucleosides

Lipozyme TL IM catalyses the deacylation of 4-C-acyloxymethyl-3,5-di-O-acyl-1,2-O-(1-methylethylidene)-beta-L-threo-pentofuranose to form 3,5-di-O-acyl-4-C-hydroxymethyl-1,2-O-(1-methylethylidene)-alpha-D-xylo-pentofuranose in a highly selective and efficient manner. The rate of lipase-catalyzed deacylation of tributanoyl furanose is 2.3 times faster than the rate of deacylation of the triacetyl furanose derivative. In order to confirm the structure of the lipase-catalyzed deacylated product, it was converted to a bicyclic sugar derivative, which can be used for the synthesis of bicyclic nucleosides of importance in the development of novel antisense and antigene oligonucleotides. Further, it has been established that the monohydroxy product of the lipase-catalyzed reaction is the result of selective deacylation of the 4-C-acyloxymethyl function in the substrate and not of any acyl migration process.     

Polycondensation Kinetics of Lactic Acid

The direct polycondensation of D ,L ‐lactic acid in the absence and presence of different catalysts at various temperatures has been studied experimentally. Two types of reactions were carried out, one under closed conditions to estimate the equilibrium constant and the other under flow of nitrogen to estimate the polymerization rate constant. A mathematical model was developed based on a suitable kinetic scheme for polycondensation reaction accounting for the rate of water removal. The effects of different operating conditions (temperature and pressure) on the average molecular weight of the polymer have been explored through experiments and model simulations.