Möbius aromaticity in [12]annulene: cis-trans isomerization via twist-coupled bond shifting

Density functional and coupled cluster calculations show that facile thermal configuration change in [12]annulene occurs via a twist-coupled bond-shifting mechanism. The transition state for this process is highly aromatic with M?bius topology. At the CCSD(T)/cc-pVDZ//BH&HLYP/6-311+G** level, the isomerization of tri-trans-[12]annulene 1a (CTCTCT) to its di-trans isomer 2 (CCCTCT) via such a mechanism has a barrier of 18.0 kcal/mol, in good agreement with earlier experiments. Two other aromatic M?bius bond-shifting transition states were located that result in configuration change for other [12]annulene conformers. This mechanism contrasts sharply with diradical configuration change for acyclic polyenes and with planar bond-shifting mechanisms generally assumed for annulenes. This constitutes evidence that neutral M?bius aromatic annulenes play a role in the dynamic processes of neutral [4n]annulenes.     

Hardy Spaces on the Plane and Double Fourier Transforms

We provide a direct computational proof of the known inclusion where is the product Hardy space defined for example by R. Fefferman and is the classical Hardy space used, for example, by E.M. Stein. We introduce a third space of Hardy type and analyze the interrelations among these spaces. We give simple sufficient conditions for a given function of two variables to be the double Fourier transform of a function in and respectively. In particular, we obtain a broad class of multipliers on and respectively. We also present analogous sufficient conditions in the case of double trigonometric series and, as a by-product, obtain new multipliers on and respectively.     

Shelf-life of99mTc(Sn)-pyrophosphate

The effect of the preparation conditions on the in vitro stability of^99mTc (Sn)-pyrophosphate kit solution has been examined. To extend the shelf-life of the preparation, different methods of protection were tested. Nitrogen purging stabilizes the kit for at least 6 h after labeling when the content of^99mTc-pertechnetate raises to about 5%. However, this method is ineffective in the presence of hydrogen peroxide. The protecting ability of two chemicals was also determined. Gentisic acid gave good results. In the presence of 50 g of gentisic acid per ml of the kit the content of pertechnetate was 1–2% throughout the examined time interval. To eliminate the influence of hydrogen peroxide (6 g per ml of the kit) about 100 g of gentisic acid is needed. N, N-diphenyl-p-phenylenediamine (DPPD) performs some protecting effect only when used in the samples protected by nitrogen purging. However its protecting ability is lower that in the case of gentisic acid.     

The quality of99mTc eluates

The possible effects of several protecting procedures on the quality of^99mTc eluates were investigated. The content of⁹⁹Mo in the eluates (⁹⁹Mo breakthrough) was expressed in (%) with respect to the total adsorbed⁹⁹Mo radioactivity and in () i.e. as the ratio of⁹⁹Mo and^99mTc radioactivities in each particular eluate. The radiochemical purity was expressed in (%) of^99mTc(VII) in the eluates. The content of Al³⁺ and Cu²⁺ as chemical impurities was also determined.     

Zur Synthese wasserfreier Ammonium-Seltenerdhalogenide

Preparation of Ammonium Rare Earth Halides totally free of Water Ammonium rare earth halides totally free of traces of water were prepared in an one step synthesis from metal, ammonium halide, and halogen in a two step temperature regime.     

Mobilities of some positive and negative hydrogen ions in He and H2

Mobilities of H⁺ and H^? in He and in H₂, and of H⁺₂ and H⁺₃ in He, are calculated from ion-neutral potentials derived from theory and ion-beam scattering. Agreement with experiment is reasonable except for H^? in H₂ and H⁺₂ in He, which present unexplained puzzles.