[reaction: see text] A new thioamide derivative of 8-hydroxyquinoline-benzothiazole was prepared, and its fluorogenic chemodosimetric behaviors toward transition-metal ions were investigated. The showed highly Hg2+-selective fluorescence enhancing properties (167-fold) in 30% aqueous acetonitrile solution. selective sensitive signaling found to originate from the Hg2+ ion induced transformation very weak fluorescent into a amide analogue.

Herein, graphite is proposed as a reliable Ca2+-intercalation anode in tetraglyme (G4). When charged (reduced), accommodates solvated Ca2+-ions (Ca-G4) and delivers reversible capacity of 62 mAh g-1 that signifies the formation ternary intercalation compound, Ca-G4·C72. Mass/volume changes during Ca-G4 evolution operando X-ray diffraction studies both suggest results an intermediate phase between stage-III stage-II with gallery height 11.41 Å. Density functional theory calculations also...

We demonstrate that a square lattice of artificial pinning centers in superconducting Nb film induces the formation highly ordered interstitial vortex phases with different symmetries for external magnetic fields as high eighth matching field. These ``supermatching'' are identified by distinct differences behavior their critical currents, magnetoresistivity, and magnetization. Our results consistent predictions supermatching recent numerical simulations.

A novel Pd−NCN pincer complex, 7, bearing two additional nitrogen atoms has been synthesized and characterized. The dynamic NMR study of 7 shows the two-site exchange reaction in NCN ligand with a relatively low ΔG⧧ value, suggesting easy interconversion complex. use as catalyst Heck was studied. Catalyst is quite effective for all aryl iodides. turnover number (TON) value 4.3 × 106 observed 4-tolyl iodide. However, not an nonactivated bromobenzene chlorobenzene substrates. According to...

Commensurability effects between the superconducting flux-line lattice and a square (period $d=1\ensuremath{\mu}\mathrm{m}$) of submicron holes (diameter $D=0.4\ensuremath{\mu}\mathrm{m}$) in 1500 \AA{} vanadium films were studied by atomic-force microscopy, dc magnetization, ac susceptibility, magnetoresistivity, $I\ensuremath{-}V$ measurements. Peaks susceptibility critical current at matching fields are found to depend nonlinearly upon value external field or current, as well inferred...

The effects of convection on the measurement diffusion coefficients liquids by pulsed gradient spin echo (PGSE) NMR method at low temperature are discussed. To examine generation convective flows, we used four different types sample tubes in measurements with variation; a normal 5 mm tube, Shigemi an ELISE type and capillary tube. Below room temperature, calculated chloroform o.d. increased decreasing while those tube decreased linearly. flow was found to be significant even it seemed mainly...

A successful passage of the blood–brain barrier (BBB) is an essential prerequisite for drug molecules designed to act on central nervous system. The logarithm partitioning (LogBB) has served as effective index molecular BBB permeability. Using three-dimensional (3D) distribution electrostatic potential (ESP) numerical descriptor, a quantitative structure-activity relationship (QSAR) model termed AlphaQ was derived predict LogBB values. To obtain optimal atomic coordinates under...

We have developed and validated a comprehensive 3D-QSAR model for predicting various biochemical pharmacological properties of organic molecules.

The formation of intramolecular hydrogen bonds (IHBs) may induce the remarkable changes in molecular physicochemical properties. Within framework extended solvent-contact model, we investigate effect implementing IHB interactions on accuracy estimating hydration free energies. performances energy functions including and excluding parameters are compared using molecules distributed for SAMPL4 blind prediction challenge those Free Solvation Database (FSD). calculated energies with effects...

Discovery of new inorganic solid materials can be accelerated with the aid a reliable computational tool for predicting associated electrochemical properties. Hence, we propose quantitative structure–property relationship model by combining three-dimensional (3D) quantum mechanical descriptors and artificial neural network algorithm, which is termed 3D-QANN model. 3D distribution electrostatic potentials (ESPs) in super cell each material serves as unique numerical descriptor to derive The...

The hERG potassium channel serves as an annexed target for drug discovery because the associated off-target inhibitory activity may cause serious cardiotoxicity. Quantitative structure-activity relationship (QSAR) models were developed to predict activities against channel, utilizing three-dimensional (3D) distribution of quantum mechanical electrostatic potential (ESP) molecular descriptor. To prepare optimal atomic coordinates dataset molecules, pairwise 3D structural alignments carried...

We calculated the analytical solutions to evaluate effects of diffusion on iMQCs in CRAZED pulse sequences. The obtained solution has been verified using results numerical simulation. diffusional behaviors during both evolution and detection time periods could be examined by solution, which was quite different from those conventional NMR experiments. Understanding difference lead useful applications such as MRI based iMQCs. intermolecular multiple quantum coherences (iMQCs) that are...

Calixarenes have received much interest because of their versatile recognition properties toward a variety ionic and organic guests including biomolecules, which result from the ease functionalization at lower rim or upper rim.1-4The conformational characteristics calixarenes are also known to strong effects on complex formation behaviors.1Among calixarene series, appropriately functionalized calix [6]arenes prefer ence fbr cesium ion, is one major components nuclear wastes."Nevertheless,...

Abstract In order to model relationships between chemical structures and biological effects in quantitative structure–activity relationship (QSAR) data, an alternative technique of artificial intelligence computing—genetic programming (GP)—was investigated compared the traditional method—statistical. GP, with primary advantage generating mathematical equations, was employed QSAR data define most important molecular descriptions data. The models predicted by GP agreed statistical results,...

The effects of the sample viscosity and volume on convective flows induced by temperature gradient in PGSE-NMR self-diffusion measurements at high have been investigated. experimental results showed that liquid strongly affects magnitude as well diffusion coefficient itself. It was also found increase increase.

E-mail: chulhyun@kbsi.re.krReceived March 30, 2011, Accepted May 3, 2011Key Words : Intermolecular multiple-quantum coherence, MRI, Contrast, iDQC, iTQCContrast in magnetic resonance imaging (MRI) is general-ly affected by the spin density, susceptibility,molecular diffusion, perfusion, and relaxation times (T

Complexation of cesium ion by p-tert-butylcalix[6]arene ethyl ester was studied NMR spectroscopy in nonpolar <TEX>$CDCl_3$</TEX> and polar acetone-<TEX>$d_6$</TEX> the results were compared with each other. Analysis temperature dependent <TEX>$^1H$</TEX> spectra titration curves reveals that both solvents result a 1 : cone-form complex <TEX>$CDCl_3$</TEX>yielding more tightly bound one than acetone-<TEX>$d_6$</TEX>. Unexpectedly, at very low temperature, we have found two phenyl ring proton...

Magnetization in k-space with a CRAZED-type pulse sequence (90°-{G,T}-90°-{G, 2T}-100ms) including the distant dipolar field and radiation damping.

Conformational properties of several mono-alkyl ester derivatives p-tert-butylcalix[6]arene depending on temperatures have been investigated by solution NMR spectroscopy. It is found out that all can adopt a cone-like conformation around room temperature, while the conformational characteristics at high seem to be quite different each other.

Commensurability effects between the superconducting flux line lattice and a square of submicron holes in 1500 angstrom vanadium films were studied by atomic force microscopy, DC magnetization, AC susceptibility, magnetoresistivity I-V measurements. Peaks magnetization critical current at matching fields are found to depend nonlinearly upon value external field or current, as well IR symmetry lattice.