Theoretical study on the structures and electronic spectra of TCNE2-.

Investigations into the charge-separated states and electron-transfer transitions in tetracyanoethylene (TCNE) complexes have recently generated much interest. In this work we present theoretical calculations showing that the most stable structure of the dianion TCNE2- has D2d symmetry in vacuum as well as in the solvents dichloromethane and acetonitrile. By means of the coupled cluster linear response, we compute the vertical electronic spectrum in both the gas phase and solution. The theoretical results are compared to the experimental data and good agreement is achieved.     

Quantification of veterinary antibiotics (sulfonamides and trimethoprim) in animal manure by liquid chromatography-mass spectrometry

A fast and cost effective method was developed to extract and quantify residues of veterinary antimicrobial agents (antibiotics) in animal manure by liquid-liquid extraction and liquid chromatography-mass spectrometry. The compounds investigated include six sulfonamides, one metabolite, and trimethoprim. The method was performed without sample clean up. Recoveries from spiked manure slurry samples (spike level = 1 mg/kg) were as follows: sulfaguanidine (52%), sulfadiazine (47%), sulfathiazole (64%), sulfamethazine (89%), its metabolite N4-acetyl-sulfamethazine (88%), sulfamethoxazole (84%), sulfadimethoxine (51%), and trimethoprim (64%). Relative standard deviations of the recoveries were less than 5% within the same day and less than 20% between days. The limit of quantification was below 0.1 mg/kg liquid manure slurry for all compounds and calibration curves obtained from extracts of spiked samples were linear up to a level of 5 mg/kg liquid manure, except for trimethoprim (0.01-0.5 mg/kg). Analysis of six grab samples taken in Switzerland from manure pits on farms where medicinal feed had been applied revealed total sulfonamide concentrations of up to 20 mg/kg liquid manure.     

Determination of pharmaceuticals, iodinated contrast media and musk fragrances in sludge by LC/tandem MS and GC/MS

Analytical methods have been developed that allow for the determination of antiphlogistics, lipid regulators, the antiepileptic carbamazepine, cytostatic agents, the psychiatric drug diazepam and iodinated contrast media (ICM) as well as two major polycyclic musk fragrances HHCB (galaxolide) and AHTN (tonalide) in activated and digested sludge. The procedures consist of ultrasonic solvent extraction (USE) using methanol/acetone or pressurized liquid extraction (PLE) using 100% methanol. Clean-up was performed with C18ec material and silica gel followed by LC tandem MS (electrospray or atmospheric pressure chemical ionization) detection for pharmaceuticals and iodinated contrast media as well as GC/MS in the SIM mode for musk fragrances. Absolute recoveries from spiked activated sludge in general ranged from 88+/-4 to 119+/-20% for ICM and were 78+/-15 and 87+/-10% for the AHTN and HHCB, respectively. For the pharmaceuticals, absolute recoveries in activated sludge ranged between 43 and 78%. Subsequently, compensation of losses was carried out by using surrogate standards (acidic pharmaceuticals: fenoprop, neutral pharmaceuticals: dihydro-carbamazepine, musk fragrances: AHTN-D3). With one exception the recoveries were also adequate in digested sludge ranging from 43% to 120%.     

Linear First-Order Evolution Problems Without Initial Conditions

Direct and inverse problems for first-order in time linear evolution problems without initial conditions, i.e. related to the unbounded time-intervals (−∞, 0] and \mathbbR{\mathbb{R}}, are considered in the framework of Banach spaces. Some degenerate in time problems related to a bounded time-interval are also considered. The approach for solving the previous problems is related to both C ₀-and Analytic Semigroup Theory.     

Is the non-physical states conjecture valid?

The canonical quantization for N = 1 supergravity in the context of gravitational minisuperspace described by Gowdy T ³ and Bianchi class A cosmological models is analyzed in order to search for physical states. There are indeed physical states in the minisuperspace sector of the theory. This fact entails that the non-physical states conjecture has a restricted validity, and in consequence it cannot be considered a general result.     

Mn-doped ZnS quantum dots for the determination of acetone by phosphorescence attenuation

Quantum dot (QD) nanoparticles (NPs) are increasingly used as highly valuable fluorescent biomarkers and as sensitive (bio)chemical probes. Interestingly, if certain metal impurities are incorporated during the NPs synthesis, phosphorescent QDs with analytical potential can be obtained.     

Blow-up of semilinear pde's at the critical dimension. A probabilistic approach

We present a probabilistic approach which proves blow-up of solutions of the Fujita equation in the critical dimension . By using the Feynman-Kac representation twice, we construct a subsolution which locally grows to infinity as . In this way, we cover results proved earlier by analytic methods. Our method also applies to extend a blow-up result for systems proved for the Laplacian case by Escobedo and Levine (1995) to the case of -Laplacians with possibly different parameters .

     

Chaotic polynomials on Fréchet spaces

Contrary to the case of polynomials on Banach spaces, in which it is known that no hypercyclic homogeneous polynomial of degree exists on any Banach space, we construct for each a chaotic -homogeneous polynomial on the Fréchet space .

     

Drüsenfarbstoffe aus Labiaten: Die polaren Diterpenoide aus Plectranthus argentatus S. T. BLAKE

Polar Diterpenoids from Leaf-Glands of Plectranthus argentatus S. T. B_LAKE From the red leaf-glands of the Australian Plectranthus argentatus the following novel diterpenoids were isolated: coleon-U-quinone ( 1 ), 8α,9α-epoxycoleon-U-quinone ( 3 ), 6β-formyloxy-7α-hydroxyroyleanone ( 7 ), and 5,6-dihydrocoleon U ( 10 ), besides the already known compounds 6β, 7α-dihydroxyroyleanone ( 4 ), 7α-acetoxy-6β-hydroxyroyleanone ( 5 ), and 7α-formyloxy-6β-hydroxyroyleanone ( 6 ). Epoxydation of 1 by perborate led in 32% yield to the epoxyquinone 3 .     

Excitation of stable transverse wavepackets with quadratic and cubic susceptibilities

We have identified a family of (2+1)D spatial solitary waves which can stably propagate in bulk media in the presence of coexisting diffraction, self-focusing Kerr and quadratic nonlinearities. In a conspicuous range of excitation conditions close to the stationary solutions, the emerging wavepackets are immune to the detrimental occurrence of filamentation and collapse, typical of pure Kerr media. The presence of a second-order contribution to the cubic nonlinear response is, therefore, able to prevent optical damage in applications relying on self-guidance. We show that the cross-phase modulation plays an important effect on stability. Our estimate shows that the effects of the cubic susceptibility cannot be neglected below a certain beam size in realistic crystals (e.g. KTP or similar).