Singlet fission initiating triplet generations of BODIPY derivatives through [Formula: see text]-stacking: a theoretical study.

ABSTRACT: The role of singlet fission (SF) in the triplet-state generation mechanism of 1,3,5,7-tetramethyl-boron-dipyrromethene derivatives is revealed by exploring the cause for the solvent dependence of the generation rate. Comparing the adsorption energy calculations of solvent molecules, i.e., cyclohexane, chloroform and acetonitrile molecules, to the derivatives with the [Formula: see text]-stacking energies of these derivatives surprisingly show that the hierarchy of the solvation energies and [Formula: see text]-stacking energies strongly correlates with the experimentally-suggested solvent dependence of the triplet-state generation of these derivatives for five and more adsorbing solvent molecules. Following this finding, the excitation spectra of these derivatives in acetonitrile solvent a

SUBMITTER: Tsuneda T 

PROVIDER: S-EPMC9668823 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature