Fig. 3: Investigation on ISC process of MonoPcs.
a The calculated S1 and T1 energy levels of Pcs. Ground-state geometries optimizations and TD-DFT calculations were carried out at B3LYP50/6-31 G* method. All calculations were carried out using the Gaussian 16 package21. The polarizable continuum model51 with default parameters was used to implicitly consider solvation effects of H2O. 2D pseudo-color fs-TA spectra of b NMe and c CN obtained with time delays from 0 to 3080 ps (NMe: 694 nm, 47 μJ; CN: 685 nm, 77 μJ) and plots at different pump-probe delay times. The upward arrow symbolizes the population of triplet states while the downward arrow represents the depopulation of singlet states. The presence of an isosbestic point (marked with a black solid lines) indicates the appearance of both singlet and triplet species, which represents the occurrence of ISC. d The excitation energy data calculated by B3LYP/6-31 G* and the ISC parameters obtained from the fs-TA results of NMe and CN.
