FIGURES FOR
Identifying TD-DFT Methods Towards Accurate Prediction of Emission Energies for Iridium and Platinum Photoluminescent Complexes
Glenn R. Morello
Fig. 1 Structure of the green-emitting complex tris(2-phenylpyridine) iridium(III), Ir(ppy)3, one of the first and most intensely studied OLED complexes.
Fig. 1 created with ChemDraw
Pt1 (R=R'=R''=H) N
Pt O O
R
R
Pt2 (R=CH3, R'=R''=H) R' R''
Pt3 (R=CH3, R'=CH3, R''=H) Pt4 (R=CH3, R'=H, R''=CH3)
Pt5 (R=F) Pt6 (R=CF3) N
Pt O R O
R' R'
Pt7 (R=H, R'=F)
Pt8 (R=H) N
Pt O O
F F R
Pt9 (R=OCH3) Pt10 (R=N(CH3)2)
Pt11 N
Pt O O
Pt12 (R=Ph, R'=H) Pt15 N
Pt N N
R
Pt13 (R=Cy, R'=H)
N Pt N N Cl R'
R'
Pt14 (R=Ph, R'=F)
Pt16 N N
Pt N
N Cl
Fig. 2 Structures of OLED complexes studied in this work. See Supporting Information for references and experimentally determined emission values, λem, of all complexes at both 77 K and 298 K.
Fig. 2 created with ChemDraw
Fig. 3 Difference plots of Δλnm for top performing basis sets used on iridium complexes (top) and platinum complexes (middle and bottom). Complete basis set data available in the Supporting Information.
Fig. 3 Plots created with Excel. Key taken as a screen shot from Xcel spreadsheet.
Pt17 Pt18 Pt19 Pt20
N Pt
N N Cl
N Pt N N Cl
N Pt
N N
N
O
N Pt O O
B
-25 -20 -15 -10 -5 0 5 10 15 20
Ir1 Ir9 Ir10 Ir11 Ir12 Ir13 Ir14
Dnm
(T1
calc-T1
exp)
Complex
-35 -25 -15 -5 5 15 25
Pt1 Pt2 Pt3 Pt4 Pt5 Pt6 Pt7 Pt8 Pt9 Pt10
Δ
nm(T1
calc-T1
exp)
Complex
-35 -25 -15 -5 5 15 25
Pt11 Pt12 Pt13 Pt14 Pt15 Pt16 Pt17 Pt18 Pt19 Pt20
