Theoretical studies of blue-emitting iridium complexes with different ancillary ligands

The Journal of Physical Chemistry. a
Xin GuXiao-Dong Liu

Abstract

The structural and electronic properties of two heteroleptic iridium complexes Ir(dfppy)2(pic) (FIrpic) and Ir(dfppy)2(acac) (FIracac) have been investigated theoretically, where dfppy = 2-(2,4-difluorophenyl) pyridine, pic = picolinic acid, and acac = acetoylacetonate. The geometries of ground and excited states are optimized at PBE0/LANL2DZ and CIS/LANL2DZ levels, respectively. Time-dependent density functional theory (TDDFT) method is employed to explore the absorption and emission properties. In the ground state, the highest-occupied molecular orbital has a significant mixture of metal Ir(d) and dfppy(pi), the lowest-unoccupied orbital locates primarily on pi* of pic for FIrpic and pi* of dfppy for FIracac. The luminescence of each complex originates from the lowest triplet excited state, which is assigned to the mixing of metal-to-ligand charge transfer and intraligand charge transfer characters. The effects of ancillary ligands pic and acac on absorption and emission spectra are observed by analysis of TDDFT results. The connection between the nature of excited states and the behavior of the complexes with different ancillary ligands is elucidated.

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Citations

Nov 13, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Etienne Baranoff, Basile F E Curchod
Nov 10, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Daniel G CongraveMartin R Bryce
Dec 5, 2018·Chemical Communications : Chem Comm·Diego Rota Martir, Eli Zysman-Colman
Jun 1, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Fu-Quan BaiHong-Xing Zhang
Mar 2, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Etienne BaranoffMd Khaja Nazeeruddin
Jun 18, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Juanjuan SuZhijian Wu
Apr 30, 2009·The Journal of Physical Chemistry. a·Andreas F RauschHartmut Yersin
Dec 21, 2019·Journal of Chemical Theory and Computation·Marco CazzanigaDavide Ceresoli
Sep 6, 2011·The Journal of Physical Chemistry. a·Amel KadariCarlo Adamo
Sep 19, 2017·Inorganic Chemistry·Yanouk CudréEtienne Baranoff
Mar 20, 2015·ACS Applied Materials & Interfaces·Chozhidakath Damodharan SuneshYoungson Choe

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