Acidimetrie

Ohne Zusammenfassung     

A Model,Algorithms and Strategy for Train Pathing

We set out a model, algorithms and strategies for the train pathing and timetabling problem for rail lines of the type normally found in Britain and Europe; that is, lines having separate tracks for trains in each direction. As the pathing problem is combinatorially difficult we propose solution heuristics and strategies analogous to those which have enabled ‘expert’ train pathers to plan large-scale complex rail systems by traditional manual graphical methods. This approach also has the potential advantage of facilitating user interaction, understanding and acceptance. We report computational results for several examples. Without the above strategies we found even very small problems intractable. With these strategies we could solve realistic size problems in acceptable times, while exploring more options and trade-offs than do traditional methods. More work is needed and we suggest natural extensions, and directions for further research and development.     

Influence of Ag+ on the Magnetic Response of [2.2.2]Paracyclophane: NMR Properties of a Prototypical Organic Host for Cation Binding Based on DFT Calculations

The complexation of metal cations into a host–guest situation is particularly well exemplified by [2.2.2]paracyclophane and Ag^I, which leads to a strong cation–π interaction with a specific face of the host molecule. Through this study we sought a deeper understanding of the effects the metal center has on the NMR spectroscopic properties of the prototypical organic host, generating theoretical reasons for the observed experimental results with an aim to determine the role of the cation–π interaction in a host–guest scenario. From an analysis of certain components of the induced magnetic field and the ¹³C NMR shielding tensor under its own principal axis system (PAS), the local and overall magnetic behavior can be clearly described. Interestingly, the magnetic response of such a complex exhibits a large axis-dependent behavior, which leads to an overall shielding effect for the coordinating carbon atoms and a deshielding effect for the respective uncoordinated counterparts, evidence that complements previous experimental results. This proposed approach can be useful to gain further insight into the local and overall variation of NMR shifts for host–guest pairs involving both inorganic and organic hosts.