Solvent-rich dichloromethane solvate of cis-[Ir(bptz)2(CNXyl)2]BF4 (3, bptz is cyclometallated 4-(4-bromophenyl)-2-methylthiazole) is prepared via the reaction of chloro-bridged dimer [Ir(bptz)2(μ-Cl)]2 (1) with 2,6-dimethylphenyl isocyanide (CNXyl, 2) and AgBF4. Single crystal X-ray diffraction on the 3·31/4CH2Cl2 solvate showed the presence of numerous non-covalent interactions, including the C-S···F-B chalogen bonding (ChB), the C-Br···Br-C, C-Cl···Br-C, and C-Cl···S(C)-C halogen bonding (XB), and the C-H···F-B hydrogen bonding (HB). The nature of these short contacts was explored both experimentally by single-crystal X-ray diffraction and theoretically by DFT calculations on the empirical geometries followed by Bader's topological electron density distribution analysis. The evaluated energies of XBs and ChBs are in range 1.3-2.2 kcal/mol indicating the non-covalent nature of the contacts.
|Number of pages||9|
|Journal||Zeitschrift fur Kristallographie - Crystalline Materials|
|Publication status||Published - 27 Nov 2017|
Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Inorganic Chemistry