13C NMR pattern of Sc3N@C68. Structural assignment of the first fullerene with adjacent pentagons

Sc3N@C68 is assigned to isomer Sc3N@C68:6140 on the grounds of relative energies, geometrical data, and its 13C NMR pattern. Sc3N@C68:6140 is an endohedral fullerene where each Sc atom is coordinated to the center of an equatorial pentalene unit. Static and dynamic computer simulations explain the different point groups observed in NMR and X-ray experiments. Computed and experimental 13C NMR pattern are in close agreement except for one low-intensity signal. The competing isomer Sc3N@C68:6275 is found to be 409 kJ/mol less stable and shows a different 13C NMR pattern.     

Reaction Engineering Aspects of α-l,4-D-Glucan Phosphorylase Catalysis

Some important process properties of α-l,4-D-ghican phosphorylases isolated from the bacteriumCorynebacterium callunae and potato tubers (Solatium tuberosum) were compared. Apart from minor differences in their stability and specificity (represented by the maximum degree of maltodextrin conversion) and a 10-fold higher affinity of the plant phosphorylase for maltodextrin (K _M of 1.3 g/L at 300 mM of orthophosphate), the performances of both enzymes in a continuous ultrafiltration membrane reactor were almost identical. Product synthesis was carried out over a time course of 300–400 h in the presence or absence of auxiliary pullulanase (increasing the accessibility of the glucan substrate for phosphorolytic attack up to 15–20%). The effect of varied dilution rate and reaction temperature on the resulting productivities was quantitated, and a maximum operational temperature of 40°C was identified.     

A study on the utility of bismuth-film electrodes for the determination of In(III) in the presence of Pb(II) and Cd(II) by square wave anodic stripping voltammetry

This work is an investigation into the utility of bismuth-film electrodes (BiFEs) for the determination of indium in the presence of cadmium and lead by square wave anodic stripping voltammetry (SWASV). The purpose of this study was to demonstrate that, after judicious choice of the associated chemical and instrumental conditions, it is possible to achieve satisfactory separation of the relevant stripping peak and, thus, to determine simultaneously trace concentrations of cadmium, lead and indium. It was conclusively demonstrated that a BiFE performed better than the equivalent mercury-film electrode (MFE) in this particular application.     

Chiral Phosphino‐ and (Phosphinooxy)‐Substituted N‐Heterocyclic Carbene Ligands and Their Application in Iridium‐Catalyzed Asymmetric Hydrogenation

Enantiomerically pure iridium complexes with phosphino‐ and (phosphinooxy)‐substituted N‐heterocyclic carbene (NHC) ligands were synthesized. Investigation of their electronic properties showed a similar trans influence of the phosphino (or phosphinooxy) and the NHC units. The complexes were tested in iridium‐catalyzed hydrogenation. While low conversions were observed with unfunctionalized olefins, the catalysts proved to be suitable for hydrogenation of the α,β‐unsaturated ester 20 , allylic alcohol 21 , and imine 22 . The enantioselectivities were, however, moderate.     

COSMO-RS: A novel view to physiological solvation and partition questions

Both, dielectric continuum solvation models as well as surface or group based methods using polarity and lipophilicity parameters have been proven to be useful tools for the analysis of solvation and partition questions. For the first time, COSMO-RS provides an integrated theory, which combines the aspects of continuum solvation and surface interactions, and which ends up with chemical potentials of molecules in almost arbitrary solvents and mixtures. Due to its sound theoretical basis, COSMO-RS does not only provide a new quantitative access to solvation and partition properties in well defined solvents, but it also opens a novel view and gives a better understanding of the general problem of solvation. Finally, this allows for a generalisation of COSMO-RS to sophisticatedphysiological partition problems involving as complex phases as blood, brain, or cell membranes. The use of COSMO-RS for drug discovery and design is demonstrated by applications to blood-brain partition coefficients, and water solubility.     

The crystal structure of tetraethylammonium aquatetracyanooxorhenate(V)

Summary The crystal structure of the tetraethylammonium salt of [ReO(H₂O)(CN)₄]^– has been determined from threedimensional x-ray diffraction data. The light blue crystals are monoclinic, space group P2₁/m witha=8.760(1),b=9.518(5),c=11.718(1) Å, =102.63(1)^o with two molecules per unit cell. The final R value using 2009 observed reflections and anisotropic thermal parameters for all the non-hydrogen atoms was 0.038. The [ReO(H₂O)(CN)₄]^– ion has a distorted octahedral geometry with the rhenium atom displaced by 0.30 Å out of the plane formed by the four carbon atoms of the cyano ligands towards the oxo ligand. Bond distances: Re=O=1.667(8), Re–OH₂=2.142(7) and Re–C (average)=2.11(1) Å.     

Einflu\ von Äthylendiamintetraacetat und TriÄthanolaminhydrochlorid auf die Proteinbestimmung mit der Biuret-Methode

Buffers containing triethanolamine hydrochloride and EDTA decrease the sensitivity of the protein determination by the biuret reaction. This effect is not caused by changes in the p_H but is due to an increase in the optical density (O.D. at 540 nm) of the biuret reagent by formation of a triethynolamine-copper complex. By increasing the concentration of the biuret reagent the sensitivity of the biuret method can be increased by about 33%. In the range between 0.05 and 0.23 the ionic strength of the buffers does not influence the O.D. of the biuret reagent. EDTA causes a remarkable decrease in the O.D. of the biuret reagent only at concentrations higher than 5 mM (in the buffer). This effect can be eliminated by increasing the amount of added biuret reagent.     

Translational-energy spectroscopy of NO+ and NO2+

High-resolution translational-energy spectroscopy (up to 0.1 eV) has been carried out on 8

V beams of NO^? and NO^2?. Several features in the spectrum of NO⁴ are assigned to the transitions within the triplet manifold of this ion. The observed transitions originate in several excited electronic states, indicating long lifetimes (> 10 μs) for the states involved. Two electronic transitions in NO²' have been observed at low energies which are attributed to excitations to the first two excited states of this ion.