DFT-predicted equilibrium structures of Ir(III) complexes for halogen bond-assisted chemo-sensors

Fully relaxed equilibrium structures of IrF-XB (without chloride anion coordinated by halogen bonding) as well as IrF-XBCl (with chloride anion coordinated by halogen bonding), IrF-XBBr, IrF-XB-Acetate and (IrF-XB)2-Acetate as predicted at the DFT level of theory (B3LYP/def2-SVP) including D3BJ dispersion correction and implicit solvent effects (acetonitrile). All investigated Ir(III)-based molecular sensors were optimized in singlet and triplet multiplicity in order to (subsequently) evaluate the Franck-Condon photophysics as well as the properties of the emissive triplet state. The multiplicity is indicated in the filename.