Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom
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CitationDing Xin. Tuikka Matti. Hirva Pipsa. Haukka Matti. (2017). Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom. Solid State Sciences, 71, 8-13. 10.1016/j.solidstatesciences.2017.06.016.
Halogen bonding between [Ru(bpy)(CO)2(S-SCN)2] (bpy = 2,2’-bipyridine), I2 was studied by co-crystallising the metal compound and diiodine from dichloromethane. The only observed crystalline product was found to be [Ru(bpy)(CO)2(S-SCN)2]⋅I2 with only one NCS⋅⋅⋅I2 halogen bond between I2 and the metal coordinated S atom of one of the thiocyanate ligand. The dangling nitrogen atoms were not involved in halogen bonding. However, computational analysis suggests that there are no major energetic differences between the NCS⋅⋅⋅I2 and SCN⋅⋅⋅I2 bonding modes. The reason for the observed NCS⋅⋅⋅I2 mode lies most probably in the more favourable packing effects rather than energetic preferences between NCS⋅⋅⋅I2 and SCN⋅⋅⋅I2 contacts.