From microscopic insights of H2 adsorption to uptake estimations in MOFs

The adsorption of hydrogen in MOFs takes place mainly close to the inorganic secondary building unit (IBU). The adsorption capacities on MIL-88, UiO-66, MIL-47 and MFU-1 were investigated. Quantum chemical calculations at the ab initio HF/MP2 theoretical level were employed to estimate the maximum uptake of H(2) molecules per metallic centre. Extrapolating the results on small clusters to the unit cell of each particular MOF, the H(2) uptakes (gravimetric and volumetric) were estimated. The loading of hydrogen per metal atom (H(2) molecules/M-atom) and the density of metal atoms (M-atoms ?(-3)) were defined as useful parameters to assess hydrogen storage properties and to estimate the optimum density that the material should have to be a good H(2) adsorbent. It was found that values above 3 H(2) molecules/M-atom and around 0.004 M-atoms ?(-3) for MOFs with densities around 0.7-1.0 g cm(-3) are required to reach the 2015 storage targets.     

Determination of the enantiomeric excess of α-hydroxy acids

This work describes a convenient and accurate method for optical purity determination of α-hydroxy acids. Their derivatization with commercially available valine methyl ester affords diastereoisomers easily separable by HPLC using achiral C₁₈ columns.     

Flow-injection spectrofluorimetric determination of paracetamol

A flow-injection spectrofluorimetric determination of paracetamol is reported, based on the oxidation of the analyte with potassium hexacyanoferrate(III) immobilized on an anion-exchange resin, the fluorescence being enhanced with N,N′-dimethylformamide. Concentrations of paracetamol in the range 0.04–17.60 mg l^?1 are determined with a relative standard deviation of 1.5%. The injection rate is 25 samples h^?1. The influence of foreign species and the determination of paracetamol in several pharamaceutical formulations are also reported.     

Synthesis and some chemical transformations of 3-ferrocenyl-3-phenylcyclopropene

Crystalline 3-ferrocenyl-3-phenylcyclopropene was obtained by dehydrobromination of 2-bromo-l-ferrocenyl-l-phenylcyclopropane with potassiumtert-butoxide in dimethyl sulfoxide. The compound synthesized undergoes catalytic hydrogenation to l-ferrocenyl-I-phenylcyclopropane, reacts with 1,3-diphenylisobenzofuran to give the expected product of stereospecific [4+2[-cycloaddition and 3-ferrocenylindene, and also undegoes opening of the small ring on treatment with superacids to give 3-ferrocenylindene as the major product. The data of single crystal X-ray diffraction analysis of 1-ferrocenyl-l-phenylcyclopropane and the diene adduct of 3-ferrocenyl-3-phenylcyclopropene with 1,3-diphenylisobenzofuran are given.     

Inhibition of the mitochondrial F1-ATPase by rose bengal mediated photooxidation. Interaction of the Fe2+ chelate of bathophenanthroline with the sensitizer

Rose Bengal mediated photooxidation of mitochondrial F1-ATPase and its beta-subunit resulted in inactivation and loss of about 50 and 60% of their histidine residues, respectively. The beta-subunit was not cleaved upon photooxidation. Photooxidation of histidine probably results in changes in the conformational stability of F1-ATPase leading to its inactivation. The participation of singlet molecular oxygen during the photooxidation process is suggested by the selective loss of histidine residues, while other amino acids, also sensitive to singlet oxygen attack, were not affected. Photochemical damage of F1-ATPase was prevented by various phenanthroline compounds, the order of efficiency being bathophenanthroline-Fe chelate greater than bathophenanthroline greater than orthophenanthroline-Fe chelate greater than bathophenanthroline-sulfonate-Fe chelate. The prevention by bathophenanthroline-Fe chelate of photochemical damage is interpreted on the basis of its interaction with the photosensitizer, Rose Bengal, probably implying a chemical reaction which decreases the actual concentration of the sensitizer and, thereby, the extent of photoinactivation.     

Intermediate coupling model description of55Fe and57Fe

The properties of the negative parity states of⁵⁵Fe and⁵⁷Fe are investigated in the framework of the intermediate coupling model. In the model, a neutron or a quasineutron is coupled to anharmonic vibrations of the core. Anharmonicities of the vibrations are estimated through the observed properties of the core. Energy levels, spectroscopic factors and electromagnetic properties have been calculated. The results of the present calculations are also compared with available experimental results and other theoretical results. The model reasonably accounts for many of the properties of the low-lying states.     

A study of transverse and longitudinal momentum correlations in proton diffraction dissociation at 14 GeV/c

We present data on momentum correlations both in and out of the production plane for the reactions π⁺p→π_f⁺(π⁺n) and π^?p→π_f^?(π^?Δ⁺⁺). The dissociation products show strikingly similar transverse momentum distributions which in terms of exchange models suggest an equal amount of pion and baryon exchange. For both reactions, we find an approximate factorization in the projectile frame between the transverse momentum of π_f and the longitudinal momenta of the dissociation products. Exchange models predict this result equally in both reactions, but it appears much more clearly in the Δ reaction. Finally, we relate the observed longitudinal and transverse momentum distributions in a way suggested by an isotropic decay model.     

A Flory–Huggins thermodynamic approach for predicting sorption equilibrium in ternary polymer systems

The Flory–Huggins theory as modified by Pouchlý has been applied to calculate preferential (λ) and total (Y) sorption coefficients for a ternary polymer system. The ternary interaction function (?₁?₂?₃G_T(u₁, ?₃)) is described as the product of three independent binary functions. This expression allows prediction of λ and Y from binary interaction parameters χ, χ, g, g, and g₁₂(?₁₀). Three ternary polymer systems are used to check the validity of the expression. Moreover for polymer systems in which the parameters g and/or g are unknown, a procedure to evaluate them has been developed and verified on systems for which sufficient experimental information is available.     

A finiteness theorem of harmonic maps from compact lie groups toO HS(H)

In this article we study the behavior of harmonic maps from compact connected Lie groups with bi-invariant metrics into a Hilbert orthogonal group. In particular, we will demonstrate that any such harmonic map always has image contained within someO(n),n<∞. Since homomorphisms are a special subset of the harmonic maps we get as a corollary an extension of the Peter-Weyl theorem, namely, that every representation of a connected compact Lie group is finite dimensional. This article was processed by the author using the LATEX style filecljour1 from Springer-Verlag.