Theoretical study on the excited state decay properties of iron(ii) polypyridine complexes substituted by bromine and chlorine.

ABSTRACT: Transition metal iron(ii) polypyridyl complexes with quintet ground states were deeply investigated by density functional theory (DFT) and time-dependent density functional theory (TDDFT). Compared with the parent complex [Fe(tpy)₂]²⁺ (tpy = 2,2':6',2''-terpyridine), the ground states of the complexes substituted by halogen atoms changed from singlet states to quintet states with rare high spin excited state lifetimes. The substituted complex [Fe(dbtpy)₂]²⁺ (1) results in a high spin metal-ligand charge transfer lifetime of 17.4 ps, which is 1.4 ps longer than that of [Fe(dctpy)₂]²⁺ (2) with the substitution of chlorine atoms. The reason for this is explored by a combination of electronic structures, absorption spectra, exte

SUBMITTER: Li Y 

PROVIDER: S-EPMC9072724 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature