Supporting Information. Enlarging the π System of Phosphorescent (C^C*) Cyclometalated Platinum(II) NHC Complexes
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1 Supporting Information Enlarging the π System of Phosphorescent (C^C*) Cyclometalated Platinum(II) NHC Complexes Alexander Tronnier #, Alexander Pöthig, # Stefan Metz $, Gerhard Wagenblast $, Ingo Münster $, Thomas Strassner #* # Physikalische Organische Chemie, Technische Universität Dresden, Dresden, Germany, Fax: ; Tel: ; thomas.strassner@chemie.tu-dresden.de $ BASF SE, Ludwigshafen, Germany Table of contents: List of Abbreviations S2 1 H NMR Spectra of 9 14 S3 2D NMR Spectra Solid-State Structure Determination (Details) Photoluminescence Data Electrochemistry Quantum Chemical Calculations S6 S9 S14 S16 S22 S1
2 List of Abbreviations 1D/2D NMR one-/twodimensional Nuclear Magnetic Resonance Spectroscopy acac B3LYP BP86 CDCl 3 Acetylacetonate Becke three-parameter exchange, Lee-Yang-Parr correlation functional Becke 1988 exchange, Perdew86 correlation functional Deuterated chloroform CIE Color coordinates, defined by an international commission (CIE COD COSY DFT DMF DMSO ECP FMO HMBC HOMO HSQC Hz I ILCT ISC KO t Bu LLCT LUMO MLCT NHC OLED PMMA ROESY SOC THF Commission internationale de l éclairage) 1,5-Cyclooctadiene Homonuclear correlation spectroscopy Density functional theory N,N-Dimethylformamide Dimethyl sulfoxide Effective core potential Frontier molecular orbital Heteronuclear multiple-bond correlation spectroscopy Highest occupied molecular orbital Heteronuclear single-quantum correlation spectroscopy Hertz Intensity Interligand charge transfer Intersystem crossing Potassium tert-butanolate Intraligand/ligand-to-ligand charge transfer Lowest unoccupied molecular orbital Metal-to-ligand charge transfer N-Heterocyclic carbene Organic light-emitting device/diode Poly(methyl methacrylate) Rotating-frame nuclear Overhauser effect correlation spectroscopy Spin-orbit coupling Tetrahydrofuran S2
3 1 H NMR Spectra of 9 14 (measured at room temperature) 1,358 1,977 5,298 7,260 ppm (t1) Figure S1. 1 H NMR spectrum of complex 9 in CDCl 3. 2,013 2,084 4,258 5,522 7,260 ppm (t1) Figure S2. 1 H NMR spectrum of complex 10 in CDCl 3. S3
4 2,024 2,118 2,497 2,500 2,503 3,332 4,293 5,671 ppm (t1) Figure S3. 1 H NMR spectrum of complex 11 in DMSO-d 6. 1,307 2,006 5,306 7, ppm (t1) Figure S4. 1 H NMR spectrum of complex 12 in CDCl 3. S4
5 1,334 1,542 2,023 5,325 7,260 8,408 ppm (t1) Figure S5. 1 H NMR spectrum of complex 13 in CDCl 3. 1,335 1,535 2,000 5,310 7,260 ppm 8.0 (t1) Figure S6. 1 H NMR spectrum of complex 14 in CDCl 3. S5
6 2D NMR Spectra In the following section the 2D NMR spectra (COSY, HSQC, HMBC and ROESY) of 11 are given (in DMSO-d 6 ). Figure S7. COSY. S6
7 Figure S8. HSQC. Figure S9. HMBC. S7
8 Figure S10. ROESY. S8
9 Solid-State Structure Determination (Details) Single crystals suitable for solid-state determination were obtained by evaporation of saturated solutions of the complexes in methylene chloride. In the following section the solidstate data for complexes 9-14 is given. Figure S11. Orientation of 9 in the solid state. S9
10 Figure S12. Orientation of 10 in the solid state. S10
11 Figure S13. Orientation of 11 in the solid state. S11
12 Figure S14. Orientation of 12 in the solid state. Figure S15. Orientation of 13 in the solid state. S12
13 Figure S16. Orientation of 14 in the solid state. S13
14 Photoluminescence Data In the following section additional photophysical data are given. Figure S17. Normalized absorption spectra of complexes 9-14 (100% film at room temperature). Figure S18. Normalized emission spectra of complexes 9-12 (100% film at room temperature). S14
15 Figure S19. Concentration-dependent emission spectra of complex 10 (PMMA film at room temperature). S15
16 Electrochemistry In the following the cyclic and differential pulse voltammograms for the complexes are given. Figure S20. Complex 9: a) cyclic voltammetry, oxidation, b) reduction, c) differential pulse voltammetry, oxidation, d) reduction at room temperature. S16
17 Figure S21. Complex 10: a) cyclic voltammetry, oxidation, b) reduction, c) differential pulse voltammetry, oxidation, d) reduction at room temperature. S17
18 Figure S22. Complex 11: a) cyclic voltammetry, oxidation, b) reduction, c) differential pulse voltammetry, reduction at room temperature. S18
19 Figure S23. Complex 12: a) cyclic voltammetry, oxidation, b) reduction, c) differential pulse voltammetry, oxidation, d) reduction at room temperature. S19
20 Figure S24. Complex 13: a) cyclic voltammetry, oxidation, b) reduction, c) differential pulse voltammetry, oxidation, d) reduction at room temperature. S20
21 Figure S25. Complex 14: a) cyclic voltammetry, oxidation, b) reduction, c) differential pulse voltammetry, reduction, d) 2 nd reduction cycle at room temperature. S21
22 Quantum Chemical Calculations Throughout all calculations the 6-31G(d) basis set was used. The B3LYP functional was used for the singlet and triplet state optimizations. FMOs were computed on the singlet ground state, while the spin densities were calculated on the optimized triplet state. All structures were verified as true minima by the absence of negative eigenvalues in the vibrational frequency analysis. Figure S26. Frontier molecular orbitals (top: LUMO, bottom: HOMO) computed on the singlet ground state (isovalue = 0.02, B3LYP/6-31G(d)). S22
23 Figure S27. Spin densities computed on the triplet ground state (isovalue = 0.004, B3LYP/6-31G(d)). All complexes show a square-planar coordination of the Pt(II) atom with only the phenyl group at the N2 atom twisted out of the central plane in the singlet ground state. The computationally obtained results are in good agreement with the data from the solid-state determination. Upon excitation to the first triplet state most complexes retain their geometry with the exception of 9 and 12 (see Figure S28). According to the photoluminescence measurements (I 00 /I 01 = 0.80) a significant ligand rearrangement should take place during the emission and indeed a bending of the auxiliary ligand out of the complex plane (about 33 ) is observed. S23
24 Figure S28. Optimized structures of complexes 9 and 12 in the singlet ground state (left) and triplet state (right, B3LYP/6-31G(d)). Table S1. Comparison of bond lengths, angles and dihedral angles of the solid-state structure with DFT calculations for 9. Bonds [Å]/Angles [ ] X-ray B3LYP/6-31G(d) B3LYP/6-31G(d) Pt(1)-C(1) 1.951(5) Pt(1)-C(3) 1.985(5) Pt(1)-O(1) 2.084(4) Pt(1)-O(2) 2.032(3) O(1)-Pt(1)-O(2) 89.81(4) C(1)-Pt(1)-C(3) 80.1(2) C(2)-N(1)-C(1)-Pt(1) -0.5(5) N(1)-C(1)-Pt(1)-O(1) (3) S24
25 Table S2. Comparison of bond lengths, angles and dihedral angles of the solid-state structure with DFT calculations for 10. Bonds [Å]/Angles [ ] X-ray B3LYP/6-31G(d) B3LYP/6-31G(d) Pt(1)-C(1) 1.927(10) Pt(1)-C(3) 2.003(10) Pt(1)-O(1) 2.089(7) Pt(1)-O(2) 2.060(7) O(1)-Pt(1)-O(2) 89.1(3) C(1)-Pt(1)-C(3) 78.7(4) C(2)-N(1)-C(1)-Pt(1) -0.3(11) N(1)-C(1)-Pt(1)-O(1) (7) Table S3. Comparison of bond lengths, angles and dihedral angles of the solid-state structure with DFT calculations for 11. Bonds [Å]/Angles [ ] X-ray B3LYP/6-31G(d) B3LYP/6-31G(d) Pt(1)-C(1) 1.927(4) Pt(1)-C(3) 1.973(4) Pt(1)-O(1) 2.094(3) Pt(1)-O(2) 2.047(3) O(1)-Pt(1)-O(2) 89.42(12) C(1)-Pt(1)-C(3) 80.59(17) C(2)-N(1)-C(1)-Pt(1) 0.6(4) N(1)-C(1)-Pt(1)-O(1) 177.9(3) Table S4. Comparison of bond lengths, angles and dihedral angles of the solid-state structure with DFT calculations for 12. Bonds [Å]/Angles [ ] X-ray B3LYP/6-31G(d) B3LYP/6-31G(d) Pt(1)-C(1) 1.925(3) Pt(1)-C(3) 1.981(2) Pt(1)-O(1) 2.082(2) Pt(1)-O(2) (19) O(1)-Pt(1)-O(2) 89.71(8) C(1)-Pt(1)-C(3) 79.87(10) C(2)-N(1)-C(1)-Pt(1) -4.0(3) N(1)-C(1)-Pt(1)-O(1) (18) Table S5. Comparison of bond lengths, angles and dihedral angles of the solid-state structure with DFT calculations for 13. Bonds [Å]/Angles [ ] X-ray B3LYP/6-31G(d) B3LYP/6-31G(d) Pt(1)-C(1) 1.906(8) Pt(1)-C(3) 1.967(9) Pt(1)-O(1) 2.072(6) Pt(1)-O(2) 2.034(5) O(1)-Pt(1)-O(2) 90.6(2) C(1)-Pt(1)-C(3) 80.3(3) C(2)-N(1)-C(1)-Pt(1) -4.5(9) N(1)-C(1)-Pt(1)-O(1) (6) S25
26 Table S6. Comparison of bond lengths, angles and dihedral angles of the solid-state structure with DFT calculations for 14. Bonds [Å]/Angles [ ] X-ray B3LYP/6-31G(d) B3LYP/6-31G(d) Pt(1)-C(1) 1.955(4) Pt(1)-C(3) 1.975(4) Pt(1)-O(1) 2.086(3) Pt(1)-O(2) 2.042(3) O(1)-Pt(1)-O(2) 89.38(12) C(1)-Pt(1)-C(3) 80.40(17) C(2)-N(1)-C(1)-Pt(1) 3.1(5) N(1)-C(1)-Pt(1)-O(1) 175.2(3) In the following section the xyz coordinates for the optimized structures of 9-14 are given. Coordinates for the optimized singlet ground state of 9 (B3LYP/6-31G(d)). Pt C C C C H C C H H C N N O C C C H C H H H C H H H C C H H O H C C C C H C H C S26 H H H Coordinates for the optimized singlet ground state of 10 (B3LYP/6-31G(d)). Pt C C C C H C C H H C N N O C C C H C H H H C H H H O H C C C C C H C
27 H H H C H H H Coordinates for the optimized singlet ground state of 11 (B3LYP/6-31G(d)). Pt C C C C H C C H C N N O C C C H C H H H C H H H O C C C C C C H C H H H H H H C C C H C H H H S27 Coordinates for the optimized singlet ground state of 12 (B3LYP/6-31G(d)). Pt C C C C H C C H H C N N O C C C H C H H H C H H H O H C C C C H C H C H H H C C C C C H C H H H Coordinates for the optimized singlet ground state of 13 (B3LYP/6-31G(d)). Pt C C C
28 C H C C H H C N N O C C C H C H H H C H H H O H C C C C H C H C H H H C C C C C H C H C C C H C H H H C C H H C N N O C C C H C H H H C H H H O H C C C C H C H C H H H C C C C C C C H C C C H C H H H H C Coordinates for the optimized singlet ground state of 14 (B3LYP/6-31G(d)). Pt C C C C H S28 Coordinates for the optimized triplet state of 9 (B3LYP/6-31G(d)). Pt C C C C H
29 C C H H C N N O C C C H C H H H C H H H O H C C C C H C H C H H H C C H H Coordinates for the optimized triplet state of 10 (B3LYP/6-31G(d)). Pt C C C C H C C H H C N N O C C C H C H S29 H H C H H H O H C C C C C H C H H H C H H H Coordinates for the optimized triplet state of 11 (B3LYP/6-31G(d)). Pt C C C C H C C H C N N O C C C H C H H H C H H H O C C C C C C H C H
30 H H H H H C C C H C H H H Coordinates for the optimized triplet state of 12 (B3LYP/6-31G(d)). Pt C C C C H C C H H C N N O C C C H C H H H C H H H O H C C C C H C H C H H H C C C C C S30 H C H H H Coordinates for the optimized triplet state of 13 (B3LYP/6-31G(d)). Pt C C C C H C C H H C N N O C C C H C H H H C H H H O H C C C C H C H C H H H C C C C C H C H C C C H C
31 H H H Coordinates for the optimized triplet state of 14 (B3LYP/6-31G(d)). Pt C C C C H C C H H C N N O C C C H C H H H C H H H O H C C C C H C H C H H H C C C C C C C H C C C H C H H H H C S31
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