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Comparative study on the photophysical properties between carbene‐based Fe (II) and Ru (II) complexes
Author(s) -
Li Yuan,
Fan XueWen,
Wang Jian,
Kong ChuiPeng,
Chen Jie,
Wang ShiPing,
Li HuiCong,
Bai FuQuan,
Zhang HongXing
Publication year - 2020
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.5821
Subject(s) - chemistry , time dependent density functional theory , density functional theory , carbene , pyridine , photochemistry , metal , ligand (biochemistry) , luminescence , computational chemistry , catalysis , medicinal chemistry , organic chemistry , biochemistry , physics , receptor , optoelectronics
The comparative study on the photophysical properties between cheap metal Fe (II) complexes and noble metal Ru (II) complexes with identical ligand coordination is performed by the combination of density functional theory (DFT) and time‐dependent density functional theory (TDDFT) to evaluate the potential alternative applications of Fe (II) complexes. RuBIP (BIP = 2,6‐bis (imidazol‐2‐ ylidene)pyridine) is theoretically established that the radiative lifetime of the second lowest triplet state is more consistence with experimental value. However, FeBIP retains nonluminous because of low‐lying 3 MC originated from weak d orbital splitting. FeBIPC (FeBIP with carboxylic acid groups) has twice longer lifetime than its parent complex FeBIP due to the great decrease of the energy gap between 3 MLCT and 3 MC. What's more, the lifetimes of Fe (II) complexes detected in the experiments are more accessible to nonradiative decay lifetimes of 3 MC. The carboxylic acid groups are beneficial for the improvement of luminescent possibility and controllability of Fe (II) complexes, while there is still a huge challenge for effective material replacement comparing with Ru (II) complexes.