Halogen and chalcogen bonding in dichloromethane solvate of cyclometalated iridium(III) isocyanide complex

Abstract

Solvent-rich dichloromethane solvate of

Bis-Heteroleptic Cationic Iridium(III) Complexes Featuring Cyclometalating 2-Phenylbenzimidazole Ligands: A Combined Experimental and Theoretical Study

“…The observed interactions are consistent with the presence of halogen bonding between the chlorine atoms and a π-system of the bipyridine ligand. Indeed, halogen atoms act as electron-deficient sites (the so-called σ-hole is positioned at the opposite of the C–X bond) and can interact with an electron-rich partner. , It is worth noting that the presence of halogen bonding is scarcely observed in octahedral cyclometalated iridium­(III) complexes . Here, the halogen bonds are established in a supramolecular architecture that results in the building of supramolecular polymers in the lattice (Figure S2).…”

“…59,104 It is worth noting that the presence of halogen bonding is scarcely observed in octahedral cyclometalated iridium(III) complexes. 60 Here, the halogen bonds are established in a supramolecular architecture that results in the building of supramolecular polymers in the lattice (Figure S2).…”

Rule, Not Exclusion: Formation of Dichlorine-Containing Supramolecular Complexes with Chlorometalates(IV)

“…In order to estimate and compare the XB energies in the (1-MePy) 2 {[MCl 6 ]­(Cl 2 )} series (TMA-containing compounds were not considered because of the aforementioned disorder of {Cl 2 } units), we performed DFT calculations according to the protocol which was used by us previously, − which revealed itself to be suitable for a theoretical analysis of various noncovalent interactions: , atomic coordinates were extracted directly from XRD data and used in the calculations (M06/DZP-DKH) without geometry optimization, followed by a topological analysis of the electron density distribution (QTAIM method). The results are summarized in Table ; their visualization is presented in Figures and .…”

Orientational isomerisation of guest molecules in equilibrium in a tubular host crystal formed via halogen and hydrogen bonding

“…A single CH 2 Cl 2 molecule was encapsulated between two neighbouring macrocyclic units and clustered with the BBMP·HBr above and below the carbon centre via weak hydrogen bonds (C–H⋯Br–C: 3.00 Å) and weak halogen bonds (C–Cl⋯Br–C: 3.64 Å). 34 The CH 2 Cl 2 molecules were arrayed one-dimensionally with a spacing of 4.43 Å along the c -axis, and the Cl–C–Cl bond appeared to be V-shaped when the pyridyl-N atoms of the host framework was facing downwards. The dihedral angle of the C–Cl bonds between the two adjacent CH 2 Cl 2 molecules was 0.8°.…”