Branching mechanism of photoswitching in an Fe(II) polypyridyl complex explained by full singlet-triplet-quintet dynamics.

ABSTRACT: It has long been known that irradiation with visible light converts Fe(II) polypyridines from their low-spin (singlet) to high-spin (quintet) state, yet mechanistic interpretation of the photorelaxation remains controversial. Herein, we simulate the full singlet-triplet-quintet dynamics of the [Fe(terpy)₂]²⁺ (terpy = 2,2':6',2"-terpyridine) complex in full dimension, in order to clarify the complex photodynamics. Importantly, we report a branching mechanism involving two sequential processes: a dominant ³MLCT→³MC(³T_2g)→³MC(³T_1g)→⁵MC, and a minor ³MLCT→³MC(³T_2g)→⁵MC component. (MLCT = metal-to-ligand charge transfer, MC = metal-

SUBMITTER: Rozgonyi T 

PROVIDER: S-EPMC9829715 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature