Chemical bonding and electronic structure of 4d-metal monocarbides

Bond distances, vibrational frequencies, dissociation energies, electron affinities, ionization potentials and dipole moments of the title molecules in neutral and charged ions were studied by use of density functional method. Ground states for each molecule were assigned. For neutral and cationic molecules, the bond distance decreases from YC (YC+) to RhC (RhC+), then increases, while for anionic molecules, the bond distance decreases from YC- to RuC-, then increases. Opposite trend was observed for vibrational frequency. The bond ionic character decreases from ZrC to PdC for neutral molecules. The bonding patterns are discussed and compared with the available studies.

Synthesis of neodymium hydroxide nanotubes and nanorods by soft chemical process

A facile soft chemical approach using cetyltrimethylammoniurn bromide (CTAB) as template is successfully designed for synthesis of neodymium hydroxide nanotubes. These nanotubes have an average outer diameter around 20 nm, inner diameter around 2 nm, and length ranging from 100 to 120 nm, high BET surface area of 495.71 m(2) g(-1). We also find that neodymium hydroxide nanorods would be obtained when CTAB absented in reaction system. The Nd(OH)(3) nanorods might act as precursors that are converted into Nd2O3 nanorods through dehydration at 550 degrees C. The nanorods could exhibit upconversion emission characteristic under excitation of 591 nm at room temperature.

Discrimination of herbal medicines by molecular spectroscopy and chemical pattern recognition

The molecular spectroscopy (including near infrared diffuse reflection spectroscopy, Raman spectroscopy and infrared spectroscopy) with OPUS/Ident software was applied to clustering ginsengs according to species and processing methods. The results demonstrate that molecular spectroscopic analysis could provide a rapid, nondestructive and reliable method for identification of Chinese traditional medicine. It's found that the result of Raman spectroscopic analysis was the best one among these three methods. Comparing with traditional methods, which are laborious and time consuming, the molecular spectroscopic analysis is more effective.

The relationship between chemical bond properties and Stokes shift of Eu2+ in some silicate host lattices

The covalency of each bond in divalent europium doped hosts CaSiO3, SrSiO3, BaSiO3, Sr2LiSiO4F, Ba5SiO4Cl6 and Ba5SiO4Br6 were calculated by using the complicate crystal chemical bond theory. The relationship between the Stokes shift and the bond properties of Eu2+ in these crystals was discussed. The result demonstrates that, in the isostructural crystals that being doped with Eu2+, there is a more precise connection between the magnitude of Stokes shift and the mean covalency of the dopant site.

Mossbauer spectroscopy and chemical bonds in BaFe12O19 hexaferrite

Barium hexaferrite was synthesized by chemical co-precipitation. Its Mossbauer spectra were obtained. A semi-empirical model, based on the Phillips theory of bonding, has been developed for quantitative explanation of the Mossbauer isomer shifts of Fe ions in BaFe12O19 crystals. The results show that, using the relationship between isomer shifts and covalency, the site assignments in hexaferrites will be resolved easily. This paper provides a powerful tool for studying other members of the hexagonal ferrimagnetic oxides family.

Chemical characteristic of bioactive polysaccharides isolated from Ornithogalum caudatum Ait.

A water-soluble crude extract prepared from Ornithogalum caudatum Ait. (OCA) showing a high immunomodulating activitiy was isolated and characterized by virtue of get filtration and column chromatography. The presence of the monosaccharides has been established by the chemical analysis. The quantitative analysis of the alditol acetate derivatives of them showed the ratios of the monosaccharides analyzed by means of GC respectively. The concentrations of protein(280 nm) and carbohydrate (496 nm) were detected respectively. The information of the molecular weight from the pure polysaccharide was obtained by several standard Dextrans from the Sephadex chromatography.