A DFT Study on Structures and Electronic Properties of Iron(II) Terpyridyltriphenylamine Derivatives

The structures, electronic and photo-physical properties for the terpyridyltriphenylamine derivatives (L n ) and Fe(II) terpyridyltriphenylamine derivatives (FeL n ) were investigated theoretically with density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The calculation results show that the iron(II) ion form a six coordination complex with nitrogen atoms in two terpyridine moieties. The metal ion has a great contribution to the frontier orbital, and it is strongly involved in the luminescence. The strongest absorption band that emerges in the lowest-energy region is derived mainly from the electronic transition from iron(II) ion to the ligands (MLCT).