Charge density in a polypyridine molecule
Polypyridine complexes of Ru and Os are promising polymetal complexes for light-harvesting components (photoelectrochemical solar cells) or models for photosynthetic centres. (E. Figgemeier et al. in Dalton Trans. 2004,,1918-1927) Our group interests are focused on non-classical hydrogen bonds, agostic interactions, weak Cl-H, C-H, N-H and O-H bonds and charge density calculations. To understand the solid state behaviour in detail of the title compound it is necessary to determine very accurately the hydrogen, carbon and nitrogen positions and ADP's in the five pyridine moieties. X-N calculations will help us in determining the charge densities. X-ray high resolution data have been measured up to d-spacings of 0.50 Å. Further information is given in the appended PDF-files.
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HERDTWECK Eberhardt; HERDTWECK Cornell; LEMEE Marie Helene; MASON, Sax A.; MOSSOU Estelle and POETHIG Alexander. (2014). Charge density in a polypyridine molecule. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-12-304
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