Exact solutions of Feinberg–Horodecki equation for time-dependent anharmonic oscillator

In this work, an alternative treatment known as Nikiforov–Uvarov (NU) method is proposed to find the exact solutions of the Feinberg–Horodecki equation for the time-dependent potentials. The present procedure is illustrated with two examples: (1) time-dependent Wei Hua oscillator, (2) time-dependent Manning–Rosen potential.     

Effects of geometric modulation and surface potential heterogeneity on electrokinetic flow and solute transport in a microchannel

A numerical investigation is performed on the electroosmotic flow (EOF) in a surface-modulated microchannel to induce enhanced solute mixing. The channel wall is modulated by placing surface-mounted obstacles of trigonometric shape along which the surface potential is considered to be different from the surface potential of the homogeneous part of the wall. The characteristics of the electrokinetic flow are governed by the Laplace equation for the distribution of external electric potential; the Poisson equation for the distribution of induced electric potential; the Nernst–Planck equations for the distribution of ions; and the Navier–Stokes equations for fluid flow simultaneously. These nonlinear coupled set of governing equations are solved numerically by a control volume method over the staggered system. The influence of the geometric modulation of the surface, surface potential heterogeneity and the bulk ionic concentration on the EOF is analyzed. Vortical flow develops near a surface modulation, and it becomes stronger when the surface potential of the modulated region is in opposite sign to the surface potential of the homogeneous part of the channel walls. Vortical flow also depends on the Debye length when the Debye length is in the order of the channel height. Pressure drop along the channel length is higher for a ribbed wall channel compared to the grooved wall case. The pressure drop decreases with the increase in the amplitude for a grooved channel, but increases for a ribbed channel. The mixing index is quantified through the standard deviation of the solute distribution. Our results show that mixing index is higher for the ribbed channel compared to the grooved channel with heterogeneous surface potential. The increase in potential heterogeneity in the modulated region also increases the mixing index in both grooved and ribbed channels. However, the mixing performance, which is the ratio of the mixing index to pressure drop, reduces with the rise in the surface potential heterogeneity.     

Hydrogen bonding cooperativity of water to nucleotide recognition: structure of octadecahydrated inosine 5′-monophosphate, 2(C10H12N4O8P)·18H2O at atomic resolution

The crystal structure of an octadecahydrated complex between two inosine 5-monophosphate (IMP) has been determined at atomic resolution, which reveals the hydrogen bonding and the coordination cooperativity of water molecules to nucleotide recognition. The crystal belongs to monoclinic space group P2₁ with cell dimensions a = 8.65(1), b = 21.90(1), c = 12.37(1)Å, and = 110.38(9)°. The ribose hydroxyls, purine N7, keto(O6) bonded water molecules W1, W2, W5, W6, W8 and the phosphate bridge forming water oxygens of W4, W7, W11 appear to play an invariant role in their hydrogen bonding interactions with the IMPs. The synergistic role of the water molecules W5, W6, W8 in the purine staking domain N27W5=2.583,O16W8=2.759,O2627W6=2.723 Åhave been clearly observed for the first time. The complexation of the water molecules through variable hydrogen bonding coordination indicate their functional involvement through extensive cooperative donor-acceptor network mechanism. The occurrence of hydrogen-bonded water spines, water bridges and their interplay in the structural association of IMPs could indicate the possible viability of those aquatic centers in the biological situation.     

Unusual nucleotide stability through C–H ⋅ ⋅ ⋅ water interaction in crystal: Recognition of nucleotide-water duplex-helix

The direct and indirect roles of the C2- and C8-bonded water molecules (C–H    O_W) in the stabilization of unusual inosine monophosphate containing nucleotides have been observed in their highly hydrated and amino acid cocrystals, which have been discussed in this work for the first time. The intermolecular H-bonding of W_R (the oxygen of ribose 2- and 3-hydroxyls bonded water molecule, O2    W_R    O3) with the C2–H bonded O_W's (O_W    W_R 2.43–2.78 Å) can influence the ribose and thus the nucleotide stability, whereas the water molecule (O_W) of C8–H    O_W can participate in the base stability by sandwiching the stacked purines through N7    O_W    N7 intermolecular interactions, with N7    O_W 2.63–2.75 Å. However, in some cases the water oxygen (O_W) of C8–H can get intermolecularly H-bonded to water molecular oxygen W_N (with O_W    W_N 2.57–2.85 Å), which has previously stabilized the nucleotide single-strand through intermolecular stacking N7    W_N    N7 interaction (N7    W_N 2.56–2.63 Å). The conjugal survival of the H-bonded nucleotide single-strand with the water-helix thus forming the duplex and its stabilization through the C–H    O_W mediated water molecular (O_W) cooperative H-bonding network, specially with the ribose and the base units, in the crystals could favor the support of single-stranding potentiality and thus the stability of the purine-rich RNAs or the small unusual nucleotides in the aquated environment besides the other interactive factors.     

A stereodefined approach towards the bicyclo[3.3.1]nonan-9-one core of the phloroglucin natural products guttiferone A and hypersampsone F

An approach towards the highly functionalized bicyclo[3.3.1]nonan-9-one core present in the phloroglucin natural products guttiferone A and hypersampsone F is disclosed in which the key C7 and C8 stereogenic centres have been successfully installed.     

3D zinc(II) coordination polymers built up by triazole and benzene-polycarboxylate anions: Synthesis,crystal structure,thermal and photoluminescence characterization

Two coordination polymers of the formula [Zn₅(tmaH)₄(trz)₂(H₂O)₄] (1) and [Zn₃(bta)(trz)₂(H₂O)₄]·2H₂O (2) [tmaH₃ = benzene-1,3,5-tricarboxylic acid/trimesic acid, trzH = 1,2,4-triazole, btaH₄ = benzene-1,2,4,5-tetracarboxylic acid] have been synthesized and structurally characterized by X-ray single crystal diffraction analysis. Both complexes are 3D coordination polymers containing [Zn₄(trz)₂] units connected by benzene-carboxylate anions. In particular, an undulated layer containing 6- and 18-membered rings is outlined in the network of 1. Hydrogen bonds, involving the coordinated and lattice water molecules with carboxylate oxygen atoms, contribute to the stabilization of the networks. Their thermal stability was investigated by thermogravimetric analysis. The fluorescence spectrum of 1 features two peaks at 419 and 323 nm, originating from a π–π∗ intraligand transition and LMCT, respectively. For 2 a broad band at 410 nm is assigned solely as a π–π∗ intraligand transition.     

Enhanced photocatalytic activity of ternary CuInS<Subscript>2</Subscript> nanocrystals synthesized from the combination of a binary Cu(I)S precursor and InCl<Subscript>3</Subscript>

Ternary copper indium sulfide (CIS) nanocrystals (NCs) have been synthesized by mixing of binary precursor [Cu^I(bdpa)₂][Cu^ICl₂] (1) and/or [Cu^I(mdpa)₂][Cu^ICl₂] (2) (where, mdpa and bdpa represent methyl and benzyl ester of 3,5-dimethyl pyrazole-1-dithioic acid, respectively) with InCl₃ in a low-temperature solvothermal process. The +1 oxidation state of copper and the atomic ratio Cu to S (1:2) is atomically maintained in the pyrazole-based Cu(I)–S precursor to synthesize phase pure CuInS₂. Coordinating solvents like ethylene diamine (EN) and ethylene glycol (EG) have been used in the synthesis without any surfactants. No use of external surfactants in the synthesis of CIS nanoparticles reveals that precursor acts as stabilizing agent. The synthesized nanocrystals were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), and energy dispersive X-ray spectroscopy (EDX) studies. The optical property of the nanocrystals shows a pronounced quantum confinement effect in the particles with band gap energy ca. 1.5 eV. The formation mechanism of ternary CIS has been proposed. The pore size distributions of the particles show the average pore diameters 13.1 nm from 1 and 5.3 nm from 2. The calculated values of the specific surface area are 8.123 and 9.577 m²/g for 1 and 2, respectively. The excellent photocatalytic degradation of rose bengal (RB) and rhodamine B (RhB) was demonstrated by the porous CIS nanocrystals.

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Graphical abstract Enhanced photocatalytic activity of ternary CuInS₂ nanocrystals synthesized from the combination of a binary Cu(I)S precursor and InCl₃. Gopinath Mondal, Ananyakumari Santra, Sumanta Jana, Nimai Chand Pramanik, Anup Mondal and Pulakesh Bera

     

Quantum Dynamical Approach to Various Scattering Mechanisms and Their Influences on Thermal Conductivity of Sr- and Zn-Doped La2CuO4 High-Temperature Superconductor Cuprate

JETP Letters - A theoretical investigation of the thermal conductivity of lightly Sr- and Zn-doped La2CuO4 high temperature superconductor cuprates has been analyzed auspiciously. We used a quantum...     

Chemoenzymatic synthesis of uridine diphosphate-GlcNAc and uridine diphosphate-GalNAc analogs for the preparation of unnatural glycosaminoglycans

Eight N-acetylglucosamine-1-phosphate and N-acetylgalactosamine-1-phosphate analogs have been synthesized chemically and were tested for their recognition by the GlmU uridyltransferase enzyme. Among these, only substrates that have an amide linkage to the C-2 nitrogen were transferred by GlmU to afford their corresponding uridine diphosphate(UDP)-sugar nucleotides. Resin-immobilized GlmU showed comparable activity to nonimmobilized GlmU and provides a more facile final step in the synthesis of an unnatural UDP-donor. The synthesized unnatural UDP-donors were tested for their activity as substrates for glycosyltransferases in the preparation of unnatural glycosaminoglycans in vitro. A subset of these analogs was useful as donors, increasing the synthetic repertoire for these medically important polysaccharides.