Abstract

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.

Original languageEnglish
Pages (from-to)797-805
Number of pages9
JournalZeitschrift fur Kristallographie - Crystalline Materials
Volume232
Issue number12
DOIs
Publication statusPublished - 27 Nov 2017

Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

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