The triplet channel in the photodissociation of ozone in the Hartley band: classical trajectory surface hopping analysis

The triplet channel in the photodissociation of ozone in the Hartley band, O3 + hv-->O(3P) + O2(3sigma), is investigated by means of a classical trajectory surface hopping method using ab initio diabatic potential energy surfaces for the B and the R states. Because of the strong recoil in the R state along the breaking O-O bond, O2(3sigma) is produced with a high rotational energy. The nonadiabatic transition probability depends markedly on the coordinate along the crossing seam. As a consequence a unique correlation is found between the internuclear geometry at the crossing and the final vibrational state of O2(3sigma). The calculated distribution of the translational energy is in good accord with the measured distribution.     

Lipophilicity determination of some potential photosystem II inhibitors on reversed-phase high-performance thin-layer chromatography

The retention characteristics of 25 2-cyano-3-methylthio-3-substituted amine-acrylates are determined using reversed-phase thin-layer chromatography (RP-TLC) with methanol-water mixtures as eluents. The relationship between Rm values and partition coefficients (C log P) are established. The Rm values decrease linearly with increasing methanol concentration in the eluent. The Rm values extrapolated to zero organic modifier concentration (Rm0) in the eluent are highly related to C log P. The Rm0 value can be used to evaluate the lipophilicity of this kind of compound.     

Determination of iodide in drinking water by isotope dilution analysis

The most suitable way of determination iodine-deficiency is to measure iodine concentrations in water and urine. For this reason, a method that can determine iodide concentrations in drinking water and suitable for routine analysis, is developed. Water samples have been collected from four Aegean localities: Izmir, Salihli, Ödemis and Tire situated in the western Turkey. The method is based on substochiometric isotope dilution analysis. Iodile concentrations vary within 9.86–85.14 μg/l ranges in the analyzed samples. Mean value is 44.92±22.07 μg/l.     

Flow-injection catalytic spectrophotometric determination of nitrite using the redox reaction between naphthol green B and potassium bromate

A flow injection catalytic spectrophotometric method is proposed for the determination of nitrite based on its catalytic effect on the redox reaction between naphthol green B and potassium bromate in phosphoric acid medium. The reaction is monitored spectrophotometrically by measuring the decrease in absorbance of naphthol green B at the maximum absorption wavelength of 722 nm. The detection limit is 0.5 ng cm(-3) in a sample volume of 90 mm(3). Up to 50 samples can be analyzed per hour with a relative precision of ca. 2%. The method is free from most interferences, especially from large amounts of nitrate. The procedure was successfully applied to the determination of trace nitrite in natural waters.     

bis(nicotinamide) and bis(N,N-diethyl nicotinamide) p-hydroxybenzoate complexes of Ni(II), Cu(II) AND Zn(II)

The mixed-ligand p-hydroxybenzoate complexes of Ni(II), Cu(II) and Zn(II) with nicotinamide and N,N-diethylnicotinamide were synthesized and characterized by elemental analysis, magnetic susceptibility measurements and mass spectrometry. The thermal behavior of the complexes was studied by simultaneous TG, DTG and DTA methods in static air atmosphere. The infrared spectral characteristics of the complexes are also discussed. The complexes contain two water molecules, two p-hydroxybenzoato (p-hba) and two nicotinamide (na) (or diethylnicotinamide (dena)) ligands per formula unit. In these complexes, all ligands are coordinated to the metal ion as monodendate ligands. In Zn(II)-na and Cu(II)-dena complexes, thep-hydroxybenzoate behaves as bidentate chelating ligand through carboxylic oxygen atoms. The decomposition pathways and the stability of the complexes are interpreted in the terms of the structural data. The final decomposition products were found to be the respective metal oxides. This revised version was published online in July 2006 with corrections to the Cover Date.     

Effect of temperature and concentration on the structure of N-methylacetamide-water complexes: Near-infrared spectroscopic study

Generalized two-dimensional (2D) FT-NIR correlation spectroscopy and chemometric methods have been used to study temperature-dependent spectral changes in pure N-methylacetamide (NMA) and NMA-water mixtures. We also examined the effect of varying water content on the structure of the mixture. It has been found that the extent of self-association of NMA in CCl4 is very high; the association occurs even at concentration of 0.001 M. In the pure liquid NMA, the population of the monomers is negligible and the structure is dominated by the linear associates. An increase in temperature reduces the number of hydrogen bonds, but in contrast to alcohols their strength remains nearly the same. This reflects a difference in the mechanism of thermal breaking of the associates of NMA and alcohols. The present results reveal that the interaction between NMA and water in the NMA-rich region (X(H2O) < 0.1) does not have a significant effect on the intrinsic structure of NMA. The structure of NMA is dominant, and the molecules of water do not form separate clusters but are dispersed and incorporated into the structure of NMA. We did not observe the presence of the free OH groups in the mixture. This led to the suggestion that each molecule of water forms two hydrogen bonds to two different molecules of NMA. An analysis of the asynchronous spectra reveals that most of the peaks observed in the asynchronous spectra, constructed from the temperature-dependent data, simply result from the frequency shift. This assumption is supported by the simulation studies.     

Wannier-Stark effect on surface states

A recursive Green-function (RGF) technique is used to study the surface states of an electrified solid. The concatenating nature of the method leads to a continued-fraction form of the RGF, which can be expressed as a ratio of Bessel functions. The surface density of states (SDOS), derived from the RGF, reveals a quasi-Stark-ladder distribution of the energy levels at the surface atom. The dependence of the SDOS on the applied field and surface perturbation parameters is discussed.     

Assignment of Saharan dust sources to episodes in Hungarian atmosphere by PIXE and TOMS observations

Summary Thirty-seven episodes of dust intrusion were observed between February 12, 1991 and August 31, 2000 in the Hungarian atmosphere and found to be of Saharan origin. They have been assigned to typical source areas in Northern Africa selected by systematic investigations related to the Mediterranean Basin. Elemental concentrations and regional signatures deduced from PIXE analysis, total suspended particle mass, and black carbon mass have been measured on dust samples collected in Debrecen, Hungary. These data combined with Aerosol Index data, and dust plume axes obtained from TOMS data from NASA satellites were used for assigning the most probable source areas of the dust transported to the sampling site. Our data and conclusions are in accordance with other published investigations on the predominant role of Saharan dust emission in building up the aerosol load of the global atmosphere.     

Silochroms as adsorbents and supports in liquid chromatography

The use of macroporous silica gels, silochroms, with homogeneous geometrical structure as adsorbents and supports for liquid stationary phases in liquid chromatography is described.

The selectivity of separation and retention volumes of silochroms depend strongly on the degree of hydroxylation of the surface and on the nature of the mobile phase. In optimizing the parameters, rapid and complete separation of strongly polar isomers and biological active substances and drugs is obtained.

The dependence of retention volumes and column efficiency on the amount of liquid phase, covered on silochrom, has been investigated.