Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom
Ding, X., Tuikka, M., Hirva, P., & Haukka, M. (2017). Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom. Solid State Sciences, 71, 8-13. doi:10.1016/j.solidstatesciences.2017.06.016
Published in
Solid State SciencesDate
2017Discipline
Epäorgaaninen ja analyyttinen kemiaCopyright
© 2017 Elsevier Masson SAS. This is a final draft version of an article whose final and definitive form has been published by Elsevier. Published in this repository with the kind permission of the publisher.
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.
Publisher
ElsevierISSN Search the Publication Forum
1293-2558Keywords
Metadata
Show full item recordCollections
Related items
Showing items with similar title or keywords.
-
Halogen Bonds in 2,5-Dihalopyridine-Copper(I) Halide Coordination Polymers
von Essen, C.; Rissanen, K.; Puttreddy, R. (MDPI, 2019)Two series of 2,5-dihalopyridine-Cu(I)A (A = I, Br) complexes based on 2-X-5-iodopyridine and 2-X-5-bromopyridine (X = F, Cl, Br and I) are characterized by using single-crystal X-ray diffraction analysis to examine the ... -
Hydrogen and Halogen Bond Mediated Coordination Polymers of Chloro-Substituted Pyrazin-2-Amine Copper(I) Bromide Complexes
Mailman, Aaron; Puttreddy, Rakesh; Lahtinen, Manu; Svahn, Noora; Rissanen, Kari (MDPI AG, 2020)A new class of six mono- (1; 3-Cl-, 2; 5-Cl-, 3; 6-Cl-) and di-(4; 3,6-Cl, 5; 5,6-Cl-, 6; 3,5-Cl-) chloro-substituted pyrazin-2-amine ligands (1–6) form complexes with copper (I) bromide, to give 1D and 2D coordination ... -
Strong N−X···O−N Halogen Bonds: Comprehensive Study on N‐Halosaccharin Pyridine N‐oxide Complexes
Puttreddy, Rakesh; Rautiainen, Mikko; Mäkelä, Toni; Rissanen, Kari (Wiley-VCH Verlag, 2019)A detailed study of the strong N−X⋯−O−N+ (X = I, Br) halogen bonding interactions in solution and in the solid‐state reports 2×27 donor×acceptor complexes of N‐halosaccharins and pyridine N‐oxides (PyNO). Density Functional ... -
Role of Weak Hydrogen Bonds and Halogen Bonds in 5-Halo-1,3-dimethyluracils and Their Cocrystals : A Combined Experimental and Computational Study
Portalone, Gustavo; Moilanen, Jani; Tuononen, Heikki; Rissanen, Kari (American Chemical Society, 2016)Seven single crystals containing either N,N-dimethyluracil (DMHU) or one of its 5-halogenated derivatives (DMXU; X = F, Cl, Br, I) were prepared using N,N-dimethylformamide as the crystallization solvent. Single crystal ... -
Halogen and Hydrogen Bonded Complexes of 5-Iodouracil
Valkonen, Arto; Chukhlieb, Maryna; Moilanen, Jani; Tuononen, Heikki; Rissanen, Kari (American Chemical Society, 2013)Three derivatives of 5-iodouracil were prepared, and their complexation properties, supplemented by 5-iodouracil under the same conditions, were studied with and without halogen bond acceptors in N,N-dimethylformamide, ...