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Theoretical investigation on the photophysical properties of N‐heterocyclic carbene iridium (III) complexes (fpmb) x Ir(bptz) 3‐ x ( x = 1−2)
Author(s) -
Cao Qi,
Wang Jing,
Tian ZhaoShuo,
Xie ZaiFeng,
Bai FuQuan
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.22935
Subject(s) - phosphorescence , iridium , carbene , chemistry , ligand (biochemistry) , density functional theory , reaction rate constant , time dependent density functional theory , chromophore , photochemistry , computational chemistry , physics , catalysis , fluorescence , quantum mechanics , kinetics , organic chemistry , biochemistry , receptor
In the search for efficiently phosphorescent materials, this article presents a rational design and theoretical comparative study of some photophysical properties in the (fpmb) x Ir(bptz) 3‐x ( x = 1–2), which involve the usage of two 2‐pyridyl triazolate ( bptz ) chromophores and a strong‐field ligand fpmb ( fpmb = 1‐(4‐difluorobenzyl)‐3‐methylbenzimidazolium). The first principle theoretical analysis under the framework of the time‐dependent density functional theory approach is implemented in this article to investigate the electronic structures, absorption and phosphorescence spectra. It is intriguing to note that 1 and 2 exhibit theirs blue phosphorescent emissions with maxima at 504 and 516 nm, respectively. Furthermore, to obtain the mechanism of low phosphorescence yield in 1 and estimate the radiative rate constant k r for 2 , we approximately measure the radiative rate constant k r , the spin‐orbital coupling (SOC) value, Δ E (S − T), and the square of the SOC matrix element (<Ψ S1 .H SO .Ψ T1 > 2 ) for 1 and 2 . Finally, we tentatively come to conclusion that the switch of the cyclometalated ligand from the main to ancillary chelate seems to lower the splitting Δ E (S − T) in the current system. © 2012 Wiley Periodicals, Inc. J Comput Chem, 2012