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Blue Light Emitting Electrochemical Cells Incorporating
Triazole-based Luminophores
Jesus M. Fernandez-Hernandez,a,d Sébastien Ladouceur, b Yulong Shen,c Adriana
Iordache,a Xiaorong Wang,b Loïc Donato,b Shawn Gallagher-Duval,b Manuel de Anda
Villa,c Jason D. Slinker,c* Luisa De Colaa,e* and Eli Zysman-Colmanb,f*
aWestfalische Wilhelms-‐Universität Münster, Center for Nanotechnology (CeNTech), Heisenbergstrasse 11, 48149 Münster, Germany, bDépartement de Chimie, Université de Sherbrooke, 2500 Boul. de l’Université, Sherbrooke, QC, Canada, J1K 2R1 cDepartment of Physics, The University of Texas at Dallas, 800 W. Campbell Rd., Richardson, TX, USA 75080 dCurrent address: Grupo de Química Organometálica, Departamento de Química Inorgánica, Facultad de Química, Universidad de Murcia, Apdo. 4021, 30071 Murcia, Spain e Current address: Institut de Science et d'Ingénierie Supramoléculaires (I.S.I.S.), Université de Strasbourg, 8, allée Gaspard Monge, 67000 Strasbourg France f Current address: School of Chemistry, University of St Andrews, St Andrews, Fife, UK, KY16 9ST, Fax: +44-‐1334 463808; Tel: +44-‐1334 463803; E-‐mail: ezc@st-‐andrews.ac.uk; URL: http://www.zysman-‐colman.com
Supporting Information 1H and 19F[1H] NMR spectra
Cyclic Voltammetry
Additional Photophysical Spectra
Calculations
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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1H NMR spectra Complex 1a [Ir(Fphtl)2(PytlPh)]+PF6-‐
19F{1H} spectra Complex 1a [Ir(Fphtl)2(PytlPh)]+PF6-‐
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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1H NMR spectra Complex 1b [Ir(dFphtl)2(PytlPh)]+PF6-‐
19F{1H} spectra Complex 1b [Ir(dFphtl)2(PytlPh)]+PF6-‐
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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1H NMR spectra Complex 2a [Ir(Fphtl)2(PytlBn)]+PF6-‐
19F {1H} NMR spectra Complex 2a [Ir(Fphtl)2(PytlBn)]+PF6-‐
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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1H NMR spectra Complex 2b [Ir(dFphtl)2(PytlBn)]+PF6-‐
19F {1H} NMR spectra Complex 2b [Ir(dFphtl)2(PytlBn)]+PF6-‐
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Figure S1: Cyclic Voltammetry of Complexes 1a-‐b
Figure S2: Cyclic Voltammetry of Complexes 2a-‐b
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Additional Photophysical Data
Figure S3: Photophysical data for Complex 1a [Ir(Fphtl)2(PytlPh)]+PF6-‐
Figure S4: Photophysical data for Complex 1b [Ir(dFphtl)2(PytlPh)]+PF6-‐
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Figure S5: Photophysical data for Complex 2a [Ir(Fphtl)2(PytlBn)]+PF6-‐
Figure S6: Photophysical data for Complex 2b [Ir(dFphtl)2(PytlBn)]+PF6-‐
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Figure S7: Emission Spectra of Powdered Samples of complexes 1a-‐b and 2a-‐b
Figure S8: Emission Spectra of Thin films of Complex 1a [Ir(Fphtl)2(PytlPh)]+PF6-‐
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Figure S9: Emission spectra of Thin films of Complex 1b [Ir(dFphtl)2(PytlPh)]+PF6-‐
Figure S10: Emission spectra of Thin films of Complex 2a [Ir(Fphtl)2(PytlBn)]+PF6-‐
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Figure S11: Emission spectra of Thin films of Complex 2b [Ir(dFphtl)2(PytlBn)]+PF6-‐
Calculations
Table S1: Selected bond and angle distance in complexes 1a-‐b
Table S2: Selected bond and angle distance in complexes 2a-‐b
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
S12
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
S13
Figure S12: Quantification of Selected MOs of Complex 1a
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Figure S13: Quantification of Selected MOs of Complex 1b
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Figure S14: Quantification of Selected MOs of Complex 2a
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Figure S15: Quantification of Selected MOs of Complex 2b
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Figure S16: Comparison of experimental and calculated absorption spectra of 1a
Figure S17: Comparison of experimental and calculated absorption spectra of b
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Figure S18: Comparison of experimental and calculated absorption spectra of 2a
Figure S19: Comparison of experimental and calculated absorption spectra of 2b
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Figure S20: Dipole moment of S1 and T1 states of complex 1a
Figure S21: Dipole moment of S1 and T1 states of complex 1b
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Figure S22: Dipole moment of S1 and T1 states of complex 2a
Figure S23: Dipole moment of S1 and T1 states of complex 2b
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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Table S3: TDDFT 100 lowest vertical singlet transition for complex 1a:
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
S22
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
S23
Table S4: TDDFT 100 lowest vertical singlet transition for complex 1b:
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
S24
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
S25
Table S5: TDDFT 100 lowest vertical singlet transition for complex 2a:
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
S26
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
S27
Table S6: TDDFT 100 lowest vertical singlet transition for complex 2b:
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry CThis journal is © The Royal Society of Chemistry 2013
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