Fig. 5: Theoretical calculations and mechanism of the auto triplet excitons system for radicals generation.
From: Constructing an auto triplet excitons supply system for photogenerated radicals in the solid state
a The diagram of reorganization energy. b The histogram of reorganization energies for OCH3-DNaAPh, F-DNaAPh, Cl-DNaAPh, Br-DNaAPh, and CH3-DNaAPh. c The spin populations on N atoms and heteroatoms for the radicals, reorganization energies of neutral molecules and radicals, and SOC constants of OCH3-DNaAPh, F-DNaAPh, Cl-DNaAPh, Br-DNaAPh, and CH3-DNaAPh. d The spin populations of OCH3-DNaAPh·+, F-DNaAPh·+, Cl-DNaAPh·+, Br-DNaAPh·+, and CH3-DNaAPh·+ radicals. e The energy level diagram and SOC constants of OCH3-DNaAPh, F-DNaAPh, Cl-DNaAPh, Br-DNaAPh, and CH3-DNaAPh.
