LiRuOCl·10HO: crystal structure, magnetic properties and bonding interactions in ruthenium-oxo complexes.

The results of the structural determination, magnetic characterization, and theoretical calculations of a new ruthenium-oxo complex, Li[RuOCl]·10HO, are presented. Single crystals were grown using solvent methods and the crystal structure was characterized by single crystal X-ray diffraction. Li[RuOCl]·10HO crystallizes into a low-symmetry triclinic structure (P1) due to the much smaller Li cation compared to K cation in the tetragonal complex K[RuOCl]·HO. The X-ray photoelectron spectra confirm only the single valent Ru in Li[RuOCl]·10HO even though two distinct Ru sites exist in the crystal structure. Magnetic measurements reveal the diamagnetic property of Li[RuOCl]·10HO with unpaired electrons existing on Ru. Furthermore, the molecular orbital analysis matches well with the observed UV and magnetic measurements.