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

Fully relaxed equilibrium structures of <strong>IrF-XB</strong> (without chloride anion coordinated by halogen bonding) and <strong>IrF-XBCl</strong> (with chloride anion coordinated by halogen bonding) as predicted at the DFT level of theory (B3LYP/def2-SVP) including D3BJ dispersion correction and implicit solvent effects (acetonitrile). Both 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.