Engineering Tunable Single and Dual Optical. Emission from Ru(II)-Polypyridyl Complexes. Through Excited State Design
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1 Engineering Tunable Single and Dual Optical Emission from Ru(II)-Polypyridyl Complexes Through Excited State Design Supplementary Information Julia Romanova 1, Yousif Sadik 1, M. R. Ranga Prabhath 1,, J. David Carey 1,2 and Peter D. Jarowski 1, * 1 Advanced Technology Institute, University of Surrey, Guildford, GU2 7XH, United Kingdom. 2 Department of Electrical and Electronic Engineering, University of Surrey, Guildford, GU2 7XH, United Kingdom. Table S1. TD-DFT/PBE0/PCM wavelengths, λ [nm] of all S 0 T n excitations above 400 nm in [Ru(bpy) 2 X] + complex ions. The theoretical results are obtained in acetonitrile by TD-DFT/PBE0 approach. 12PYAZ 13PYAZ 124PYAZ 12PZAZ 13PZAZ 124PZAZ S 0 T n T n λ T n λ T n λ T n λ T n λ T n λ
2 Romanova et al. J. Phys. Chem C 121, 2333 (2017) Supplementary Information S0S0 12PYAZ S0S0 12PZAZ S0 S0 13PYAZ S0S0 13PZAZ S0 S0 124PYAZ S0 S0 124PZAZ PZAZ-Ph 124PZAZ-Ph 124PYAZ-CH3 124PYAZ-CH (2) (7) 72.4 (2) 78.4 (4) (16) 78.0 (2) 1.446(8) 1.367(9) (8) 1.347(18) 78.6 (4) 78.2 (4) 1.451(17) 1.362(16) Figure S1. Optimized bond lengths [Å] and N-Ru-N valence angles [ ] in S0 ground states of [Ru(bpy)2X]+ complex ions (12PYAZ, 13PYAZ, 124PYAZ, 12PZAZ, 13PZAZ and 124PZAZ). Bond lengths [Å] and N-Ru-N valence angles [ ] from X-ray measurements in 124PYAZ-CH3 (Ref.49, J. Chem. Soc. Dalton Trans. 1990, ) and 124PZAZ-Ph (Ref.63, Dalton Trans. 2003, ). The colored dot denotes the carbon atom to which CH3 or Ph (phenyl) group is attached. The mean average error between the calculated and experimentally measured Ru-N distances can be found in Table S6 and Table S7. 2
3 Table S2. MOs and CI coefficients for S 0 T n excitations in [Ru(bpy) 2 X] + complex ions. The results are obtained in acetonitrile by TD-DFT/PBE0 approach. λ [nm] (f) T (d-π azo )-π L bpy * T (d-π azo )-π bpy R * T (d-π azo )-π azo * λ [nm] (f) T (d-π azo )-π L bpy * T (d-π azo )-π bpy R * T (d-π azo )-π azo * λ [nm] (f) T (d-π azo )-π L bpy * T (d-π azo )-π bpy R * T (d-π azo )-π azo * 12PYAZ MO involved CI coefficients PYAZ MO involved CI coefficients PYAZ MO involved CI coefficients λ [nm] (f) T (d-π azo )-π L bpy * T (d-π azo )-π bpy R * T (d-π azo )-π azo * λ [nm] (f) T (d-π azo )-π L bpy * T (d-π azo )-π bpy R * T (d-π azo )-π azo * λ [nm] (f) T (d-π azo )-π L bpy * T (d-π azo )-π bpy R * T (d-π azo )-π azo * 12PZAZ MO involved CI coefficients PZAZ MO involved CI coefficients PZAZ MO involved CI coefficients
![transitions in [Ru(bpy) 2 X] +](/docs-images/80/80455334/images/4-1.jpg "complex ions.")
4 Figure S2. MOs associated with S 0 T n transitions in [Ru(bpy) 2 X] + complex ions. 12PYAZ 13PYAZ 124PYAZ 12PZAZ 13PZAZ 124PZAZ LUMO+3 LUMO+3 LUMO+2 LUMO+2 LUMO+2 LUMO LUMO LUMO LUMO LUMO LUMO LUMO LUMO 128 LUMO 128 LUMO 128 LUMO 128 LUMO 128 LUMO 127 HOMO 127 HOMO 127 HOMO 127 HOMO 127 HOMO 127 HOMO 4
5 Table S3. HOMO and LUMO energies [ev] of the bpy and isolated anionic ligands (S 0 ) calculated with PBE0/6-311G* in acetonitrile. 12PYAZ 13PYAZ 124PYAZ bpy LUMO HOMO E(HOMO/LUMO) PZAZ 13PZAZ 124PZAZ LUMO HOMO E(HOMO/LUMO) Table S4. Orbital energies [ev] of the complex ions and the corresponding energy splitting. The results are for ground states (S 0 ) and are obtained with PBE0/6-311G* in acetonitrile. 12PYAZ 13PYAZ 124PYAZ LUMO+2/+3(π azo *) LUMO (π R bpy *) HOMO (d-π azo ) E(HOMO/LUMO) E(HOMO/LUMO+2/+3) PZAZ 13PZAZ 124PZAZ LUMO+2 (π azo *) LUMO (π R bpy *) HOMO (d-π azo ) E(HOMO/LUMO) E(HOMO/LUMO+2)
6 Table S5. MOs and CI coefficients for T n S 0 transitions in [Ru(bpy) 2 X] + complex ions. The λ [nm] (f) T (d-π azo )-π L bpy * T (d-π azo )-π bpy R * T (d-π azo )-π azo * T (d-π azo )-π bpy L * results are obtained in acetonitrile by TD-DFT/PBE0 approach. 12PYAZ MO involved CI coefficients PYAZ λ [nm] (f) T (d-π azo )-π L bpy * T (d-π azo )-π azo */π bpy * T (d-π azo )-π bpy L * 12PZAZ MO involved CI coefficients PYAZ T (d-π azo )-π bpy L * 124PYAZ T (d-π azo )-π bpy L * 124PZAZ T (d-π azo )-π azo */π bpy *
![[Ru(bpy) 2 X] +](/docs-images/80/80455334/images/7-2.jpg "complex ions.")
7 Figure S3. MOs associated with T 1 S 0 transitions in [Ru(bpy) 2 X] + complex ions. 12PYAZ 13PYAZ 124PYAZ 12PZAZ 13PZAZ 124PZAZ LUMO LUMO LUMO LUMO LUMO LUMO HOMO HOMO HOMO HOMO HOMO HOMO 7
8 Table S6. Optimized bond lengths [Å] in S 0 ground state of 124PYAZ. Bond lengths [Å] from X-ray measurements in 124PYAZ-CH 3 (Ref.49, J. Chem. Soc. Dalton Trans. 1990, ); R exp(-) =R exp mean- exp Error; R exp(+) =R exp mean+ exp Error; MAE (mean average error). 124PYAZ 124PYAZ-CH 3 R th R exp(-) R exp mean R exp(+) exp Error R th -R exp(-) R th -R exp mean R th -R exp(+) Ru-N azo Ru-N py L Ru-N1 bpy L Ru-N2 bpy R Ru-N1 bpy R Ru-N2 bpy MAE th/exp Table S7. Optimized bond lengths [Å] in S 0 ground state of 124PYAZ. Bond lengths [Å] from X-ray measurements in 124PZAZ-Ph (Ref.63, Dalton Trans. 2003, ); R exp(-) =R exp mean- exp Error; R exp(+) =R exp mean+ exp Error; MAE (mean average error). 124PZAZ 124PZAZ-Ph R th R exp(-) R exp mean R exp(+) exp Error R th -R exp(-) R th -R exp mean R th -R exp(+) Ru-N azo Ru-N py L Ru-N1 bpy L Ru-N2 bpy R Ru-N1 bpy R Ru-N2 bpy MAE th/exp
9 XYZ coordinates of 12PYAZ, S
10 XYZ coordinates of 13PYAZ, S
11 XYZ coordinates of 124PYAZ, S
12 XYZ coordinates of 12PZAZ, S
13 XYZ coordinates of 13PZAZ, S
14 XYZ coordinates of 124PZAZ, S
15 XYZ coordinates of 12PYAZ, T
16 XYZ coordinates of 12PYAZ, T
17 XYZ coordinates of 12PYAZ, T
18 XYZ coordinates of 13PYAZ, T
19 XYZ coordinates of 124PYAZ, T
20 XYZ coordinates of 12PZAZ, T
21 XYZ coordinates of 12PZAZ, T
22 XYZ coordinates of 13PZAZ, T
23 XYZ coordinates of 124PZAZ, T
24 XYZ coordinates of 124PZAZ, T
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