A new krypton complex – experimental and computational investigation of the krypton sulphur pentafluoride cation, [KrSF5]+, in the gas phaseElectronic supplementary information (ESI) available: Kinetics for the reaction of Kr+ with SF6; mass spectra of the reactions of Kr+ with SF6 at different Ar pressures and of Kr+ with NF3; final coordinates and energy (Eh, BCCD(T)) from single point energy calculations on geometry optimised structures (RI-MP2); Mulliken charges of [KrSF6]+, [KrSF5]+, [XeSF6]+ and [XeSF5]+ (MP2); enthalpies and Gibbs energies of reaction (kcal mol−1) computed by RI-MP2 and BCCD(T) methods for Ng+ + SF6; thermochemical calculations for HXFn+ → XFn−1+ + HF; energy density map of the [KrSF6]+ species with (3, +1) Hamiltonian critical points; potential energy surface map along the Kr–F distance coordinate in [KrSF6]+ including spin–orbit coupling. See DOI: https://doi.org/10.1039/d1cp05814b

A new krypton complex – experimental and computational investigation of the krypton sulphur pentafluoride cation, [KrSF5]+, in the gas phaseElectronic supplementary information (ESI) available: Kinetics for the reaction of Kr+ with SF6; mass spectra of the reactions of Kr+ with SF6 at different Ar pressures and of Kr+ with NF3; final coordinates and energy (Eh, BCCD(T)) from single point energy calculations on geometry optimised structures (RI-MP2); Mulliken charges of [KrSF6]+, [KrSF5]+, [XeSF6]+ and [XeSF5]+ (MP2); enthalpies and Gibbs energies of reaction (kcal mol−1) computed by RI-MP2 and BCCD(T) methods for Ng+ + SF6; thermochemical calculations for HXFn+ → XFn−1+ + HF; energy density map of the [KrSF6]+ species with (3, +1) Hamiltonian critical points; potential energy surface map along the Kr–F distance coordinate in [KrSF6]+ including spin–orbit coupling. See DOI: https://doi.org/10.1039/d1cp05814b