Fig. 4: Calculation of excited state energy levels, spin-orbit coupling (SOC) matrix, and conformation-dependent phosphorescence of SNI.
Electron density distribution and energy levels of the frontier molecular orbitals of the deprotonated SNI zwitterion (a) and protonated SNI (b). Electron and hole distributions for excited states and the spin-orbit coupling (SOC) matrix of the deprotonated SNI zwitterion (c) and protonated SNI (d). e Comparison of phosphorescence emission wavelengths of SNI in water at different pH levels at 77 K. [SNI] = 7 × 10−⁵ M, λex = 365 nm, delay time = 3 ms. f Relationship between phosphorescence emission energy and the dihedral angle between benzothiazole and phenyl rings.
