Spin-Vibronic Intersystem Crossing and Molecular Packing Effects in Heavy Atom Free Organic Phosphor.

ABSTRACT: We present a detailed investigation into the excited state properties of a planar D_3h symmetric azatriangulenetrione, HTANGO, which has received significant interest due to its high solid-state phosphorescence quantum yield and therefore potential as an organic room temperature phosphorescent (ORTP) dye. Using a model linear vibronic coupling Hamiltonian in combination with quantum dynamics simulations, we observe that intersystem crossing (ISC) in HTANGO occurs with a rate of ∼10¹⁰ s^-1, comparable to benzophenone, an archetypal molecule for fast ISC in heavy metal free molecules. Our simulations demonstrate that the mechanism for fast ISC is associated with the high density of excited triplet states which lie in close proximity to the lowest

SUBMITTER: Pope T 

PROVIDER: S-EPMC10867843 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature