Fig. 5

Computational study of PT^•+, PT²⁺ and PT-L₂. a Optimized structure of PT^•+, PT²⁺ and PT-L₂ (L = ClO₄^–, \({\mathrm{BF}}_4^ -\), \({\mathrm{PF}}_6^ -\), MeCN). b Energy levels of HOMO and LUMO in PT-L₂ (\({\mathrm{L}} = {\mathrm{ClO}}_4^ -\), \({\mathrm{BF}}_4^ -\), \({\mathrm{PF}}_6^ -\), MeCN). TD-DFT calculations were performed with CAM-B3LYP/6-311 + g(2df, 2p)/SDD. For the calculation of dicationic PT-L₂ (L = MeCN), the solvation of CH₂Cl₂ was taken into account with the polarizable continuum model using the integral equation formalism variant. For the comparison of TD-DFT result of dicationic PT-L₂ (L = MeCN) under various sets of conditions, see Supplementary Fig. 6