ERKALE—A flexible program package for X‐ray properties of atoms and molecules

ERKALE is a novel software program for computing X‐ray properties, such as ground‐state electron momentum densities, Compton profiles, and core and valence electron excitation spectra of atoms and molecules. The program operates at Hartree–Fock or density‐functional level of theory and supports Gaussian basis sets of arbitrary angular momentum and a wide variety of exchange‐correlation functionals. ERKALE includes modern convergence accelerators such as Broyden and ADIIS and it is suitable for general use, as calculations with thousands of basis functions can routinely be performed on desktop computers. Furthermore, ERKALE is written in an object oriented manner, making the code easy to understand and to extend to new properties while being ideal also for teaching purposes. © 2012 Wiley Periodicals, Inc.     

Microwave-promoted synthesis of polyhydroxydeoxybenzoins in ionic liquids

A microwave-promoted synthesis of polyhydroxydeoxybenzoins and -phenylpropanones has been developed, using bis{(trifluoromethyl)sulfonyl}amine (HNTf₂) or BF₃·OEt₂ in an ionic liquid solvent.     

Characterization of metabolites of sibutramine in primary cultures of rat hepatocytes by liquid chromatography–ion trap mass spectrometry

Liquid chromatography–ion trap mass spectrometry was used for the detection and structural characterization of metabolites of the anti-obesity drug sibutramine. Metabolites were profiled from incubations of sibutramine in primary cultures of rat hepatocytes. In addition, enantioselectivity of sibutramine metabolism was investigated by carrying out separate incubations with (R)- and (S)-sibutramine. As a result, biotransformation profile for sibutramine with rat hepatocytes is proposed. Nineteen metabolites and several of their isomers formed via demethylation, hydroxylation, dehydrogenation, acetylation, attachment of CO₂, and glucuronidation were identified in MS² and MS³ experiments, though the exact position of the functionality, mostly hydroxylation, could not always be determined from the mass spectrometric information. However, clear enantioselective formation was observed for two hydroxyl derivatives and two glucuronide conjugates, indicating that the hydroxyl/glucuronic acid moiety in those structures is close to the chiral center. Most of the metabolites found in this study are new metabolites of sibutramine, which were not previously reported.     

Heterogenization of racemic ethylenebis(1-indenyl)zirconium dichloride on trimethylaluminum vapor modified silica surface

Heterogeneous metallocene catalysts were prepared by adsorbing rac-Et(Ind)₂ZrCl₂ on a modified silica surface in solution. The modification of silica was conducted in gas phase with atomic layer chemical vapor deposition (ALCVD) technique, where the silica, preheated at either 350 or 600°C, was allowed to react with vaporized trimethylaluminum (TMA) at 250°C. Modified carriers and heterogeneous catalysts were characterized with FTIR, ¹H MAS (magic-angle spinning) NMR, ¹³C, and ²⁹Si CP (cross-polarization) MAS NMR spectroscopies and elemental analyses. In the reaction of TMA with silica, a saturated surface was formed consisting of different (---O)_4−nSi(CH₃)_n (n=1, 2 or 3) and ---AlCH₃ groups. The ratio of ---SiMe to ---AlMe groups was approximately 1.5 in the TMA/SiO₂ carriers. When the metallocene was adsorbed onto the carrier it seemed to react with the surface ---AlCH₃ groups and possibly ---ZrCH₃ groups were formed. Heterogeneous catalysts were tested in the polymerization of ethylene and propylene in the presence of methylalumoxane (MAO). And they produced similar polymer as the homogeneous rac-Et(Ind)₂ZrCl₂ catalyst, but with lower activity. A catalyst with the best activity was achieved from silica that was preheated at 600°C. Moreover, leaching of catalyst was examined whereupon a part of zirconium was observed to desorb from the carrier.     

Penning trap assisted decay spectroscopy of neutron-rich 115Ru

Exotic, neutron-rich ¹¹¹Mo and ¹¹⁵Ru nuclei, produced in proton-induced fission of ²³⁸U target, were separated with the IGISOL mass separator. The separator was coupled to the JYFLTRAP Penning trap to select the ions of a single, desired element out of the isobaric IGISOL beam. Monoisotopic samples of ¹¹⁵Ru and ¹¹¹Mo ions were observed with a microchannel plate detector after the trap or were implanted on a catcher foil for gamma- and beta-ray coincidence spectroscopy. In spite of short data taking time new gamma transitions were identified in the beta decay of very neutron-rich ¹¹⁵Ru.     

Coherent fluorescence emission by using hybrid photonic–plasmonic crystals

The spatial and temporal coherence of the fluorescence emission controlled by a quasi‐two‐dimensional hybrid photonic–plasmonic crystal structure covered with a thin fluorescent‐molecular‐doped dielectric film is investigated experimentally. A simple theoretical model to describe how a confined quasi‐two‐dimensional optical mode may induce coherent fluorescence emission is also presented. Concerning the spatial coherence, it is experimentally observed that the coherence area in the plane of the light source is in excess of 49 μm², which results in enhanced directional fluorescence emission. Concerning temporal coherence, the obtained coherence time is 4 times longer than that of the normal fluorescence emission in vacuum. Moreover, a Young's double‐slit interference experiment is performed to directly confirm the spatially coherent emission. This smoking gun proof of spatial coherence is reported here for the first time for the optical‐mode‐modified emission.