Theoretical studies of electronic absorption and emission spectra of Pt(saloph)

The performance of ab initio calculations for the ground and excited states of the Pt(saloph) complex is examined in detail. The S0–Si and T1–Ti absorption spectra are calculated, and the transition between the ground S0 state and the excited S1 state involves the HOMO-2, HOMO-1, HOMO and LUMO. Moreover, calculations show that the emissive singlet is of mixed MLCT/LLCT characteristic. On the other hand, the molecular geometry of the complex is nearly planar in the ground state while the geometry is obviously nonplanar in the excited state of S1(π, π∗) in the gas phase.