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91.
The metathetical reactions of a) [Li(tmeda)]2[(S)C(PPh2S)2] (Li2? 3 c ) with CuCl2 and b) [Li(tmeda)]2[(SPh2P)2CSSC(PPh2S)2] (Li2? 4 c ) with two equivalents of CuCl both afford the binuclear CuI complex {Cu2[(SPh2P)2CSSC(PPh2S)2]} ( 5 c ). The elongated (C)S? S(C) bond (ca. 2.54 and 2.72 Å) of the dianionic ligand observed in the solid‐state structure of 5 c indicate the presence of diradical character as supported by theoretical analyses. The treatment of [Li(tmeda)]2[(SPh2P)2CSeSeC(PPh2S)2] (Li2? 4 b ) and Li2? 4 c with AgOSO2CF3 produce the analogous AgI derivatives, {Ag2[(SPh2P)2CEEC(PPh2S)2]} ( 6 b , E=Se; 6 c , E=S), respectively. The diselenide complex 6 b exhibits notably weaker Ag? Se(C) bonds than the corresponding contacts in the CuI congeners, and the 31P NMR data suggest a possible isomerization in solution. In contrast to the metathesis observed for CuI and AgI reagents, the reactions of Li2? 4 b and Li2? 4 c with Au(CO)Cl involve a redox process in which the dimeric dichalcogenide ligands are reduced to the corresponding monomeric dianions, [(E)C(PPh2S)2]2? ( 3 b , E=Se; 3 c , E=S), and one of the gold centers is oxidized to generate the mixed‐valent AuI/AuIII complexes, {Au[(E)C(PPh2S)2]}2 ( 7 b , E=Se; 7 c , E=S), with relatively strong aurophilic AuI???AuIII interactions. The new compounds 5 c , 6 b , c and 7 b , c are characterized in solution by NMR spectroscopy and in the solid state by X‐ray crystallography ( 5 c , 6 b , 7 b and 7 c ) and by Raman spectroscopy ( 5 c and 6 c ). The UV‐visible spectra of coinage metal complexes of the type 5 , 6 and 7 are discussed in the light of results from theoretical analyses using time‐dependent density functional theory.  相似文献   
92.
Molecular simulation methods have increasingly contributed to our understanding of molecular and nanoscale systems. However, the family of Monte Carlo techniques has taken a backseat to molecular dynamics based methods, which is also reflected in the number of available simulation packages. Here, we report the development of a generic, versatile simulation package for stochastic simulations and demonstrate its application to protein conformational change, protein–protein association, small-molecule protein docking, and simulation of the growth of nanoscale clusters of organic molecules. Simulation of molecular and nanoscale systems (SIMONA) is easy to use for standard simulations via a graphical user interface and highly parallel both via MPI and the use of graphical processors. It is also extendable to many additional simulations types. Being freely available to academic users, we hope it will enable a large community of researchers in the life- and materials-sciences to use and extend SIMONA in the future. SIMONA is available for download under http://int.kit.edu/nanosim/simona . © 2012 Wiley Periodicals, Inc.  相似文献   
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A novel ultrasonic method is presented for assessing the movement of a screw-driven assembly in a direction perpendicular to the direction of drive, which thus provides a quantitative assessment of the mechanical precision of the drive and its bearing. The principle and limitations of the method are discussed in some detail and measurement results from one specific practical arrangement are shown.  相似文献   
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