Method of Eliminating Systematic Errors of Atomic Absorption Analysis in Atomization of a Material in a Graphite Furnace

By taking as an example the obtaining of the spectra of the gas phase over alkali metal iodides and calcium fluoride, we show the possibility of eliminating systematic errors of atomic absorption analysis which are due to nonselective absorption of light. It is been suggested that it makes sense to create a database that would contain molecular absorption spectra of the most abundant substances and would be intended for use by chemistsanalysts.     

Pseudoreceptor model for ryanodine derivatives at calcium release channels

This paper describes the generation of a pseudoreceptor model for ryanodine receptor (RyR) modulating ryanoids in rabbit skeletal muscle. For this purpose, the molecular modelling software PrGen was applied to correlate experimentally determined and calculated free energies of binding for a set of 15 ryanodine derivatives. The final model indicates a narrow cleft with hydrogen bond donor and acceptor capacities (represented by an Asn) as most crucial for binding the pyrrole carboxylate substituent at C3 of ryanodine. In addition, hydrophobic residues flank the aromatic pyrrole ring (Tyr, Phe, and Ile). Two of those residues (Tyr and Ile) interact with the 2-isopropyl moiety, which seems to contribute to binding. Opposite to the pyrrole locus, a second hydrophobic region (represented by a Leu) restricts ryanodine derivatives in their longitudinal axis and leads to the discrimination of equatorial and axial positioned methyl groups and of polar substituents at C9. Finally, a charged glutamate residue generates strong hydrogen bonding and electrostatic interactions with the hydroxyl groups at C10 and C15. For this binding-site model – composed of six amino acid residues – a correlation for the training set ligands of R = 0.99 (Q² = 0.975) and a root mean square (rms) deviation of 0.568 kcal/mol for the prediction of the binding energies of four test set ligands was obtained. Based on this pseudoreceptor model the putative topology of the real binding site of ryanoids will be discussed.     

Pharmacophore modelling of structurally unusual diltiazem mimics at L-type calcium channels

The purpose of this theoretical study was to investigate the molecular features of some structurally unusual calcium antagonists with experimentally proved affinity to the diltiazem-binding site at L-type calcium channels. Therefore, sterical and electronic characteristics of cis-/trans-diclofurime, the verapamil-like derivatives McN-5691 and McN-6186 as well as the natural products papaverine, laudanosine, antioquine and tetrandrine were compared with the pharmacophoric requirements detected for classical diltiazem-like derivatives. This yielded a common pharmacophore model for all of these compounds. Based on this model, one single negative molecular electrostatic potential induced by the free electron pairs of the oxime oxygen of trans-diclofurime was detected that might be responsible for the stronger effects compared to the cis isomer. Furthermore, the dual diltiazem- and verapamil-like features of McN-5691 (and McN-6186) as well as the distinct pharmacophoric assignment of the laudanosine enantiomers may be interpreted on a molecular level. Finally, the crucial partial structure of the bis-benzylisoquinoline derivatives antioquine and tetrandrine being responsible for the calcium antagonistic effects could be revealed by superposition on the most active benzothiazepinone derivative 8-methoxydiltiazem. The results obtained for these unusual diltiazem mimics are discussed taking into consideration earlier findings for classical diltiazem-like derivatives.     

Organic light‐emitting device dark spot growth behavior analysis by diffusion reaction theory

Dark spot growth rate tracing experiments performed on an organic light‐emitting device show that moisture entering into the device is relatively properly fitted by Fick's diffusion equation in the substrate/indium tin oxide (ITO)/hole transport layer (HTL)/silver (Ag) structure. It is believed that the moisture is dissolved into the polymer layer, which results in a decrease in the diffusion coefficient in the device with the substrate/ITO/HTL/electroluminescent (EL) polymer/Ag structure. The diffusion and chemical reaction occurring in the cathode layer further decreases the diffusion coefficient in the device with the substrate/ITO/HTL/EL polymer/calcium/Ag structure. Useful parameters, such as diffusion and solubility constants, describing possible mechanisms happening during dark spot growth on organic light‐emitting diode devices are extracted. © 2001 John Wiley & Sons, Inc. J Polym Sci Part B: Polym Phys 39: 1697–1703, 2001     

A pH‐responsive cyclopolymer having phospho‐ and sulfopropyl pendents in the same repeating unit: Synthesis,characterization, and its application as an antiscalant

A new zwitterionic monomer 3‐[diallyl{3‐(diethoxyphosphoryl)propyl}ammonio]propane‐1‐sulfonate has been synthesized and cyclopolymerized to give the corresponding polyzwitterion (±) (PZ) bearing both phosphonate and sulfonate functionalities on each repeating unit. phosphonate ester hydrolysis in PZ gave a pH‐responsive dibasic polyzwitterionic acid (±) (PZA) bearing ? PO₃H₂ units. The PZA under pH‐induced transformation was converted into polyzwitterion/anion (± ?) (PZAN) and polyzwitterion/dianion (± =) (PZDAN) having respective ? PO₃H^? and ? PO₃^2? units. The polymers′ interesting solubility and viscosity behaviors have been investigated in detail. The apparent protonation constants in salt‐free water and 0.1 M NaCl of the ? PO₃^2? in (± =) (PZDAN) and ? PO₃H^– in (± ?) (PZAN) as well as in their corresponding monomeric units have been determined. Evaluation of antiscaling properties of the PZA using supersaturated solution of CaSO₄ revealed ≈100% scale inhibition efficiency at a meager concentration of 20 ppm for a duration of 45 h at 40 °C. The PZA has the potential to be used effectively as an antiscalant in reverse osmosis plant. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2013 , 51, 5130–5142     

Effect of calcium malonate on the formation of β crystalline form in isotactic poly(propylene)

Calcium malonate (Camt) is used to induce the β crystalline form in isotactic polypropylene (iPP) for the first time. The relative content of the β crystalline form (K value) increases markedly with the addition of Camt and attains the maximum value of 73.48% at 0.40% Camt. The amounts of bright and colorful β spherulites increase and the spherulitic sizes decrease with the increase in Camt contents. The tensile strength and the Izod notched impact strength of the nucleated iPP samples increase with the addition of Camt; in particular, the latter almost doubles at 0.40% Camt compared to that of the blank iPP sample. The β nucleation mechanism of Camt is analyzed by the dimensional lattice match criterion. Copyright © 2008 John Wiley & Sons, Ltd.     

Nanosecond Time-Gated Spectroscopy of Laser-Ablation Plume of Human Hair to Detect Calcium for Potential Diagnoses

We demonstrate the nanosecond time-gated spectroscopy of plume luminescence in UV laser ablation of human hair. Clear and sharp peaks of calcium ion (Ca⁺) appear in the spectrum although the Ca content is only 0.1% in human hair. Highly sensitive detection of Ca is thus possible. In the experiment, the peak intensity of Ca⁺ was measured for human hair samples of female subjects over a wide range of age, and compared to the bone mineral density of the lumbar vertebrae of the subjects themselves. Our experimental results suggest that this specific spectroscopy has the potential for novel diagnoses including monitoring of daily Ca intake and a screening diagnosis of osteoporosis. The spectroscopic system and time transition of plume-luminescence spectra are also described.     

Mise Au Point D'Un Couplage Thermogravimétrie Microchromatographie

A thermogravimetry-microchromatography assembling has been developed and tested for solvent vaporization studies. Cyclodextrine and calcium sulfate dehydrations as well as cobalt carbonate decomposition were studied. This revised version was published online in July 2006 with corrections to the Cover Date.     

ChemInform Abstract: YCa3(CrO)3(BO3)4: A Cr3+ Kagome Lattice Compound Showing No Magnetic Order Down to 2 K.

Polycrystalline gaudefroyite‐type YCa₃(CrO)₃(BO₃)₄ with Cr³⁺ ions (3d³, S = 3/2) forming an undistorted Kagome lattice is prepared by reaction of a stoichiometric mixture of Y₂O₃, CaCO₃, Cr₂O₃, H₃BO₃ in a KCl flux (Al₂O₃ crucible, 1000 °C, 1 d) followed by re‐grinding and further annealing (1000 °C, 2 d, 95% yield).     

Conductometric study of calcium carbonate prenucleation stage: underlining the role of CaCO3o ion pairs

Calcium carbonate crystallization process, especially the prenucleation stage, has increasingly been the subject of several works. In the present work, a simple method based on electrical conductivity modeling applied to the FCP (Fast Controlled Precipitation) method data is used to highlight the role of CaCO₃^o ion pairs on calcium carbonate prenucleation stage. A good agreement was obtained between the resistivity vs pH curves estimated by the McCleskey model equation and obtained experimentally in a FCP test. Results showed that the nucleation process begins with the formation of CaCO₃^o ion pairs as pre‐nuclei as soon as the calcite‐equilibrium pH is reached. Additionally CaCO₃^o content increases with pH to form aggregates, which depend on the saturation state of the solution. Basing on our thermodynamic data, these aggregates do not form amorphous calcium carbonate ACC as an intermediate phase. They lead to the formation of stable calcium carbonate nuclei which will further evolve to crystallize. Furthermore we demonstrate that in addition to their inhibitory effect on the Ca²⁺ and CO₃²⁻ association to form ion pairs, the two scale inhibitors sodium triphosphate (STP) and sodium polyacrylate (RPI) reduce ion pairs aggregation rate.