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1 Supporting Information On the Ambiguity of 1,3,2-Benzodiazaboroles as Donor/Acceptor unctionalities in Luminescent Molecules Lothar Weber *[a], Johannes Halama [a], Kenny Hanke [a], Lena Böhling [a], Andreas Brockhinke *[a], Hans-Georg Stammler [a], Beate eumann [a] and Mark A. ox [b] [a] akultät für Chemie der Universität Bielefeld, Bielefeld, Germany [b] Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, UK Contents Page S2. igures S1-3. Absorption and emission spectra of 1-14 and 20. Page S3. Table S1. Excitation wavelengths used for emission spectra of 1-14 and 20. Explanation of the Lippert-Mataga calculation used. Pages S4-S5. igures S4-7. Lippert-Mataga plots for Tables S2-5. Lippert-Mataga data for Page S6. igure S8. Molecular orbitals involved in transitions for the parent benzodiazaborole. igure S9. Molecular orbitals involved in the LCT emission of the model geometry of 22. Page S7. Table S6. Comparison of selected geometric parameters for computed and optimised geometries, Pages S8-S14. Cartesian coordinates for optimised ground and excited state geometries of 5, 11 and 20. Page S15. Reference S1. S1
2 igure S1. Absorption and emission spectra of 1-4. CyH = cyclohexane, DCM = dichloromethane. ormalised Absorption/Emission 1 CyH Abs 1 CH 2 Cl 2 Abs 1 CyH Em 1 CH 2 Cl 2 Em ormalised Absorption/Emission 2 CyH Abs 2 CH 2 Cl 2 Abs 2 CyH Em 2 CH 2 Cl 2 Em ormalised Absorption/Emission 3 CyH Abs 3 CH 2 Cl 2 Abs 3 CyH Em 3 CH 2 Cl 2 Em ormalised Absorption/Emission 4 CyH Abs 4 CH 2 Cl 2 Abs 4 CyH Em 4 CH 2 Cl 2 Em igure S2. Absorption and emission spectra of ormalised Absorption\Emission 5 CyH Abs 5 CH 2 Cl 2 Abs 5 CyH Em 5 CH 2 Cl 2 Em ormalised Absorption/Emission 6 CyH Abs 6 CH 2 Cl 2 Abs 6 CyH Em 6 CH 2 Cl 2 Em ormalised Absorption/Emission 7 CyH Abs 7 CH 2 Cl 2 Abs 7 CyH Em 7 CH 2 Cl 2 Em ormalised Absorption/Emission 8 CyH Abs 8 CH 2 Cl 2 Abs 8 CyH Em 8 CH 2 Cl 2 Em ormalised Absorption/Emission 9 CyH Abs 9 CH 2 Cl 2 Abs 9 CyH Em 9 CH 2 Cl 2 Em ormalised Absorption/Emission 10 CyH Abs 10 CH 2 Cl 2 Abs 10 CyH Em 10 CH 2 Cl 2 Em igure S3. Absorption and emission spectra of and 20 ormalised Absorption/Emission 11 CyH Abs 11 CH 2 Cl 2 Abs 11 CyH Em 11 CH 2 Cl 2 Em ormalised Absorption/Emission 12 CyH Abs 12 CH 2 Cl 2 Abs 12 CyH Em 12 CH 2 Cl 2 Em ormalised Absorption/Emission 13 CyH Abs 13 CH 2 Cl 2 Abs 13 CyH Em 13 CH 2 Cl 2 Em ormalised Absorption/Emission 14 CyH Abs 14 CH 2 Cl 2 Abs 14 CyH Em 14 CH 2 Cl 2 Em ormalised Absorption/Emission 20 CyH Abs 20 CH 2 Cl 2 Abs 20 CyH Em 20 CH 2 Cl 2 Em S2
3 Table S1. Excitation wavelengths (nm) used for emission spectra of 1-14 and 20. CyH DCM Calculation of the change of the dipole moment using the Lippert-Mataga equation: ( µ µ ) ε 1 n 1 E G 2 f 2 ν ν = + const. = E G hc 2 1 2n 1 µ ε + + a hca ν A ν ( µ ) const. A + is the Stokes shift calculated from the maxima of the excitation and emission in wavenumbers ε the dielectric constant n is the refractive index Δƒ is the orientation polarisation μ E - μ G change of the dipole moment a is the estimated radius of the fluorophor (Onsager radius) c the velocity of light h Planck s constant The Stokes shift is plotted against the orientation polarisation to calculate the change in the dipole moment from the slope of the plot. S3
4 Table S2. Lippert Mataga data for 11. solvent orientation polarisation Stokes shift notes CyH Toluene ot used - solvent π-stacking CHCl ot used anomalous excitation spectrum TH CH 2 Cl CH 3 C igure S4. Lippert Mataga plot for Lippert-Mataga Plot Stokes Shift [cm -1 ] slope = orientation polarisation B B Table S3. Lippert Mataga data for 12. Onsager radius: 6.84 Å Δμ = 15.8 D solvent orientation polarisation Stokes shift CyH Toluene CHCl TH CH 2 Cl CH 3 C igure S5. Lippert Mataga plot for Lippert-Mataga Plot Stokes Shift [cm -1 ] orientation polarisation B B It was not possible to make a linear fit. The excitation spectra show one type of spectral shape for three solvents and another type of spectral shape for three other solvents. This suggests that either LCT or RCT emission takes place for 11 depending on the solvent. S4
5 Table S4. Lippert Mataga data for 13. solvent orientation polarisation Stokes shift notes CyH Toluene ot used - solvent π-stacking CHCl TH CH 2 Cl CH 3 C igure S6. Lippert Mataga plot for Lippert-Mataga Plot Stokes Shift [cm -1 ] slope = orientation polarisation B S B Onsager radius: 6.84 Å Δμ = 23.0 D Table S5. Lippert Mataga data for 14. solvent orientation polarisation Stokes shift notes CyH Toluene ot used - solvent π-stacking CHCl TH CH 2 Cl CH 3 C ot used anomalous excitation spectrum igure S7. Lippert Mataga plot for Lippert-Mataga Plot Stokes Shift [cm -1 ] slope = orientation polarisation B S B Onsager radius: 6.32 Å Δμ = 18.3 D S5
6 Electronic Supplementary Material (ESI) for Dalton Transactions igure S8. Molecular orbitals involved in the absorption (optimised S 0 geometry, S 0 > S 1 ) and emission (optimised S 1 geometry, S 0 < S 1 ) transitions for the parent benzodiazaborole, 1,3,2-2 BC 6 H 7. igure S9. Molecular orbitals involved in the LCT emission of the model excited state geometry of the push-pull system 21 as reported in reference S1. S6
7 Table S6. Comparison of selected geometric parameters for computed and optimised geometries, Et 2 BDB = 1,3-diethyl-1,3,2- benzodiazaborolyl group, Ar 2 BDB = 1,3-difluoroaryl-1,3,2-benzodiazaborolyl group A 12B 13 13A 13B Calc. Obs. Calc. Obs. Obs. Calc. Obs. Obs. B-C bond length At Et 2 BDB group Å 1.565(1) Å Å 1.556(2) Å 1.553(2) Å Å 1.548(2) Å 1.551(2) Å At Ar 2 BDB group Å 1.551(1) Å Å 1.542(2) Å 1.537(2) Å Å 1.537(2) Å 1.540(2) Å Ring orientation Et 2 BDB bridge (1) (2) 42.5(2) (2) 45.8(2) Ar 2 BDB bridge (1) (2) 42.9(2) (2) 4.9(2) Ar-BDB (1) (2) 57.6(2) (2) 58.2(2) (1) (2) 57.2(2) (2) 60.5(2) S7
8 Cartesian coordinates for optimised ground and excited state geometries of 5, 11 and 20. Optimised ground state geometry for 5 46 B C C C C C C H H H H C C C C C C H H H H C C C C C C C C C C C C H S8
9 Optimised LCT excited state geometry for 5 46 B C C C C C C H H H H C C C C C C H H H H C C C C C C C C C C C C H Optimised RCT excited state geometry for 5 46 B C C C C S9
10 C C H H H H C C C C C C H H H H C C C C C C C C C C C C H Optimised ground state geometry for C C C C C C C C B B C C S10
11 C C C C H H H H H H H H H H H H C C C C C C H H H H C H H H C H H H C C C C C C C C C C C C S11
12 Optimised LCT excited state geometry for C C C C C C C C B B C C C C C C H H H H H H H H H H H H C C C C C C H H H H C H H H C H H H C C C C C C C C S12
13 C C C C Optimised ground state geometry for B C C C C C C H H H H C C C C C C H H H H C C C C C C C C C C C C H H H H H S13
14 H H H H H H Optimised LCT excited state geometry for B C C C C C C H H H H C C C C C C H H H H C C C C C C C C C C C C H H H H H H H H H H H S14
15 Reference S1. L. Weber, D. Eickhoff, T. B. Marder, M. A. ox, P. J. Low, A. D. Dwyer, D. J. Tozer, S. Schwedler, A. Brockhinke, H.-G. Stammler, B. eumann, Chem. Eur. J. 2012, 18, S15
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