intimate electronic coupling in cationic homodimeric ... · s2# # # # # figure s1: absorption...
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SUPPORTING INFORMATION
Intimate Electronic Coupling in Cationic
Homodimeric Iridium(III) Complexes
Ahmed M. Soliman, Daniel Fortin, Pierre D. Harvey* and Eli Zysman-Colman*
Table of Contents: pages
Absorption, emissions and excitation spectra of individual complexes S2-S3
Comparison of calculated and experimental absorption spectra S4-S5
Cyclic voltammetry S6
Visualization of MOs of individual complexes S7-S8
Energy and composition of TD-DFT calculated transitions S9-S20
1H, 13C and 31P NMR spectra of individual complexes S21-S28
References S29-S30
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Figure S1:
Absorption (green), emission at 298 K (red) and 77 K (blue) and excitation spectra (purple)
at 298 K for 10:
Figure S2: Absorption (green), emission at 298 K (red) and 77 K (blue) and excitation spectra (purple) at 298 K for 11:
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Figure S3:
Absorption (green), emission at 298 K (red) and 77 K (blue) and excitation spectra (purple) at 298 K for 12:
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Figure S4: Absorption (green), emission at 298 K (red) and 77 K (blue) and excitation spectra (purple) at 298 K for 13:
Figure S5: Calculated (10-TMS) and experimental (10) absorption spectra:
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Figure S6: Calculated and experimental absorption spectra for 11:
Figure S7: Calculated (12-TMS) and experimental (12) absorption spectra:
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Figure S8: Calculated and experimental absorption spectra for 13:
Figure S9: Cyclic voltammograms for 10. 11. 12 and 13 with scan rate of 200 mV/sec:
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Table S1: Visualization of MOs of 10:
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Table S2: Visualization of MOs of 11:
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Table S3: Visualization of MOs of 12:
Table S4: Visualization of MOs of 13:
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Table S5: Energy and composition of TD-DFT calculated transitions of 10:
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Table 6: Energy and composition of TD-DFT calculated transitions of 11:
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Table S7: Energy and composition of TD-DFT calculated transitions of 12:
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Table S8: Energy and composition of TD-DFT calculated transitions of 13:
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Figure S10: 1H NMR data for [Ir(ppy)2(5-ethynyl-2,2'-bipyridine)] Hexafluorophosphate
(10):5
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Figure S11: 13C NMR data for [Ir(ppy)2(5-ethynyl-2,2'-bipyridine)]
Hexafluorophosphate (10):5
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Figure S12: 1H NMR data for Bis[Ir(ppy)2(5-ethynyl-2,2'-bipyridine)]-bis
Hexafluorophosphate (11):
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Figure S13: 13CNMR data for Bis[Ir(ppy)2(5-ethynyl-2,2'-bipyridine)]-bis
Hexafluorophosphate (11):
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Figure S14: 1H NMR data for [Ir(diF-Meppy)2(5-ethynyl-2,2'-bipyridine)]
Hexafluorophosphate (12):
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Figure S15: 13C NMR data for [Ir(diF-Meppy)2(5-ethynyl-2,2'-bipyridine)]
Hexafluorophosphate (12):
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Figure S16: 1H NMR data for Bis[Ir(diF-Meppy)2(5-ethynyl-2,2'-bipyridine)]-bis
Hexafluorophosphate (13):
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Figure S17: 13C NMR data for Bis[Ir(diF-Meppy)2(5-ethynyl-2,2'-bipyridine)]-bis
Hexafluorophosphate (13):
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