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Electronic structures and photophysical properties of phosphorescent platinum (II) complexes with tridentate C^N*N cyclometalated ligands
Author(s) -
Li Wenqian,
Wang Jian,
Yan Xi,
Zhang Huize,
Shen Wei
Publication year - 2018
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.3929
Subject(s) - phosphorescence , chemistry , density functional theory , quantum yield , excited state , singlet state , photochemistry , substituent , electroluminescence , platinum , time dependent density functional theory , crystallography , computational chemistry , atomic physics , stereochemistry , catalysis , fluorescence , organic chemistry , physics , quantum mechanics , layer (electronics)
To get an insight into the structure–property relationships in a series of strongly phosphorescent platinum(II) complexes with tridentate C^N*N cyclometalated ligands, their electronic structures and electroluminescence properties were systematically investigated via density functional theory and time‐dependent density functional theory. Moreover, the factors related to the radiative and non‐radiative decay process, including the transition electric dipole moment μ (S n ), the energy difference between singlet and lowest triplet excited states Δ E (S n –T 1 ) and the spin–orbital coupling matrix elements ⟨ S n | H ̂ SOC | T 1 ⟩ , as well as the energy gap between T 1 and S 0 states Δ E (T 1 –S 0 ) and absorption–emission Stokes shifts have been calculated. Fine emission color tuning and high phosphorescence quantum yield of phosphorescent complexes may be achieved through introducing five–six‐membered metallacycle geometries and linking a substituent (such as phenyl) at bridge atoms. Additionally, phosphorescent properties of these complexes show a clear dependence on the electronegativity of bridge atoms.