Transition metal ions in black tea: an electron paramagnetic resonance study

Tea (Camellia Sinensis) is the most widely consumed beverage in the world and is known to have therapeutic, antioxidant and nutritional effects. It contains dimeric flavanols and polyphenols which are known as the most important organic compounds in tea infusions, and can make strong and stable complexes with metal ions. In this study, we carried out a series of electron paramagnetic resonance experiments on well-known paramagnetic transition metal ions, namely Mn²⁺, Fe³⁺, Cu²⁺, VO²⁺, and Cr³⁺ doped in black tea cultivated along the shore of Black Sea, Turkey, to see the effects and structures formed.     

Crystallographic and conformational analysis of two novel trans-azo benzene compounds

The molecular and crystal structure of (E)-2-Acetyl-4-(2-bromophenyldiazenyl)phenol (1) and (E)-2-Methyl-4-(o-tolyldiazenyl)phenol (2) were characterized and determined by single crystal X-ray diffraction method besides spectroscopic means. The periodic organization of 1 is stabilized by C–H···O type weak H-bond and Br···O type weak halogen bonding and thus, a two dimensional puckered network is established almost parallel to () the plane. Molecules of 2 are linked into C(7) chains generated by translation along the [1 0 1] direction with the aid of O–H···N type H-bonds, and these chains are strengthened by C–H···π interactions involving o-tolylphenol ring. Quantum chemical studies at B3LYP/6-311 ++G(d,p) level reveal that potential barrier of the compounds around Ar–N torsions is of double minimum character unless it is defected by the presence of o-substituent groups in the vicinity of the azo bridge. The results from crystallographic and quantum chemical studies suggest that azo benzene compounds may adapt non-planar geometry apart from the most stable planar conformation, which is located on the secondary minima of double potential barrier regarding rotational motion around Ar–N bonds.     

High pressure polymorphs of LiCoPO4 and LiCoAsO4

Olivine-LiCoXO₄ (X = P, As) compounds might transform to the denser spinel-type and Na₂CrO₄-type structures under pressure. In this work, the relative energetic stability of the three polymorphs and the pressure of the possible polymorphic transformations are investigated combining experiments and first principles calculations. Olivine-LiCoAsO₄ is predicted to transform to the Na₂CrO₄-like structure at 0.4 GPa and to the spinel structure at 5.8 GPa (0 K). Quenching HP/HT experiments show that olivine-LiCoAsO₄ treated at 6 GPa/1173 K transforms to the spinel-like structure. Computational results indicate that olivine-LiCoPO₄ transforms to the Na₂CrO₄-like form at around 4 GPa (0 K), the latter being the stable form till very high pressures (21.6 GPa). In good agreement with this, olivine-LiCoPO₄ when subjected to 6 GPa/1173 K and 15 GPa/1173 K is converted to the Na₂CrO₄-type polymorph. Crystallographic data of the new compound LiCoPO₄ within the Na₂CrO₄ structural type are provided.     

Theoretical studies of thermal decomposition of anhydrous cadmium and silver oxalates

The results of first principles calculations of band structure, density of states and electron density topology of CdC₂O₄ and Ag₂C₂O₄ crystals are presented. The calculations have been performed with WIEN2k ab initio program, using highly precise full potential linearized augmented plane wave (FP LAPW) method within Density Functional Theory formalism. The obtained SCF electron density has been used in calculations of Bader’s AIM (atoms in molecules) topological properties of the electron density in crystal. The obtained results show important similarities in electronic structure and electron density topology of both compounds and allow supposing, that during the thermal decomposition process these compounds should behave similarly, which is in agreement with the experiment.     

A physical interpretation of Hubble’s law and the cosmological redshift from the perspective of a static observer

We derive explicit and exact expressions for the physical velocity of a free particle comoving with the Hubble flow as measured by a static observer, and for the frequency shift of light emitted by a comoving source and received, again, by a static observer. The expressions make it clear that an interpretation of the redshift as a kind of Doppler effect only makes sense when the distance between the observer and the source vanishes exactly.     

Hexakis(4-phormylphenoxy)cyclotriphosphazene: X-ray and DFT-calculated structures

The crystal structure of hexakis(4-phormylphenoxy)cyclotriphosphazene is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has C-H…π interaction with phosphazene ring. The molecules in the unit cell are packed with Van der Waals and dipole-dipole interactions and the molecules are packed in zigzag shaped. Optimized molecular geometry is calculated with DFT at B3LYP/6-311G(d,p) level. The results from both experimental and theoretical calculations are compared in this study.     

Determination of trace impurities in some nickel compounds by flame atomic absorption spectrometry after solid phase extraction using Amberlite XAD-16 resin

A simple flame atomic absorption spectrometric (FAAS) procedure for the determination of lead, bismuth, gold, palladium and cadmium as impurities in Raney nickel and nickel oxide was developed using a preconcentration step on an Amberlite XAD-16 resin packed column. Lead, bismuth, gold, palladium and cadmium were quantitatively recovered and separated from a solution containing 1 M HCl and 0.3 M NaI by the column system. Effects of the various parameters such as reagent concentrations, sample volume, matrix effects, etc. have been investigated. Under optimized conditions, the relative standard deviation of the combined method of sample treatment, preconcentration and determination with FAAS (n = 7) is generally lower than 12%. The limit of detection (3s, n = 20) was between 10–270 ng/g. The results were used for separation and preconcentration of five trace elements from nickel matrices.     

The effect of crosslinking on properties of low‐density polyethylene filled with organic filler

Scanning electron microscopy was employed to investigate the effect of peroxide‐initiated crosslinking on behaviour of composites of low‐density polyethylene filled with wood flour. The improved wetting of the filler by the matrix and/or the increase in the matrix/filler adhesion was shown to be the main consequence of crosslinking, with the obvious influence on the physical, especially mechanical properties.     

Molecular and Crystal Structure of 2-{(<Emphasis Type="Italic">E</Emphasis>)-[(5-Chloro-2-methoxyphenyl)imino]methyl}-4-nitrophenol

The molecular structure of the title compound, C₁₄H₁₁ClN₂O₄, was determined by single crystal X-ray diffraction. The compound crystallizes in the monoclinic sp. gr. P2₁/c with Z = 4. The title compound, C₁₄H₁₁ClN₂O₄, is a Schiff base which adopts the phenol-imine tautomeric form in the solid state.The molecule is almost planar and the dihedral angle between the planes of two aromatic ring is 2.2(1)°. The molecular structure is stabilized by intramolecular O–H···N hydrogen bond which generates a six-membered ring. In the crystal structure, the molecules are linked together by intermolecular C–H···O interactions.