Supporting Information for Substituent Effects on the Properties of Borafluorenes
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1 Supporting Information for Substituent Effects on the Properties of Borafluorenes Mallory F. Smith, S. Joel Cassidy, Ian A. Adams, Monica Vasiliu, Deidra L. Gerlach, David Dixon*, Paul A. Rupar* Department of Chemistry, The University of Alabama, Tuscaloosa, Alabama, Table of Contents: NMR Spectra Cyclic Voltammograms DCM Excitation Spectra Plot of Fluoride Affinities vs LUMOs Frontier Molecular Orbitals List of first 20 calculated Singlet Excited States Optimized DFT Geometries Table of Optical Data Crystallographic Data S2 S8 S8 S9 S10 S12 S27 S37 S38 S1
2 Figure S1. 1 H NMR spectra of Mes F BF in CDCl 3 Figure S2. 13 C NMR Spectrum of Mes F BF in CDCl 3. S2
3 Figure S3. 19 F{ 1 H} NMR Spectrum of Mes F BF in CDCl 3 Figure S4. 11 B NMR Spectrum of Mes F BF in CDCl 3 S3
4 Figure S5. 1 H NMR Spectrum of TipBF(OMe) 2 in CDCl 3 Figure S6. 13 C NMR Spectrum of TipBF(OMe) 2 in CDCl 3 S4
5 Figure S7. 11 B NMR of TipBF(OMe) 2 in CDCl 3 Figure S8. 1 H NMR spectrum of ipr 2 NBF at room temperature in in CDCl 3 S5
6 Figure S9. 1 H NMR spectrum of ipr 2 NBF at 223K in CDCl 3 Figure S10. 1 H NMR spectrum of ipr 2 NBF at 323K in CDCl 3 S6
7 Figure S C NMR Spectra of i Pr 2 NBF at room temperature in in CDCl 3 Figure S B NMR Spectra of i Pr 2 NBF at room temperature in in CDCl 3 S7
8 Figure S13. Cyclic voltammograms of the borafluorenes in 0.1 M solution of Bu 4 NPF 6 in DCM. Measurements were taken at a scan rate of 0.1 V s -1. Figure S14. Absorption (solid black lines) and excitation spectra (dashed blue lines) of the borafluorenes. All measurements were carried out in DCM under a N 2 atmosphere. Excitation spectra were recorded at the most intense emission peak (See Table 1) S8
9 Figure S15. Plot of fluoride affinities vs. LUMO values. S9
10 S10
11 Figure S16. Frontier Molecular Orbitals of the Borafluorenes S11
12 Vertical singlet 7.3 kcal/mol 2.85 ev 435 nm ClBF, 1 st excited state 2.53 ev 490 nm Relaxed singlet 2.20 ev 565 nm Vertical singlet 7.6 kcal/mol 2.85 ev 435 nm TipBF, 1 st excited state 2.52 ev 492 nm Relaxed singlet 2.18 ev 570 nm Vertical singlet 9.3 kcal/mol 2.78 ev 445 nm Mes F BF, 1 st excited state 2.38 ev 521 nm Relaxed singlet 2.00 ev 619 nm Singlet g.s. Singlet at the excited singlet geometry 7.7 kcal/mol Singlet g.s. Singlet at the excited singlet geometry 7.9 kcal/mol Singlet g.s. Singlet at the excited singlet geometry 8.6 kcal/mol TipBF(OME) 2, 1 st excited state ipr 2 NBF, 1 st excited state t BuOBF, 1 st excited state Vertical singlet 7.5 kcal/mol 2.96 ev 419 nm 2.63 ev 471 nm Relaxed singlet 2.30 ev 538 nm Vertical singlet 8.3 kcal/mol 3.43 ev 361 nm 3.07 ev 404 nm Relaxed singlet 2.68 ev 463 nm Vertical singlet 8.1 kcal/mol 3.28 ev 378 nm 2.93 ev 424 nm Relaxed singlet 2.55 ev 485 nm Singlet g.s. Singlet at the excited singlet geometry 7.6 kcal/mol Singlet g.s. Singlet at the excited singlet geometry 9.0 kcal/mol Singlet g.s. Singlet at the excited singlet geometry 8.6 kcal/mol Figure S17. Calculated vertical and adiabatic absorption and emission spectra of the Borafluorenes for the HOMO LUMO transition. S12
13 Table S1. List of first 20 calculated singlet excited states at B3LYP/DZVP2 level. ClBF HOMO = 51, LUMO = 52 Excited State 1: Singlet-B ev nm f= > Excited State 2: Singlet-B ev nm f= > > Excited State 3: Singlet-A ev nm f= > Excited State 4: Singlet-A ev nm f= > > > Excited State 5: Singlet-B ev nm f= > > Excited State 6: Singlet-A ev nm f= > > > > Excited State 7: Singlet-A ev nm f= > > > > Excited State 8: Singlet-B ev nm f= > Excited State 9: Singlet-B ev nm f= > Excited State 10: Singlet-A ev nm f= > S13
14 48 -> Excited State 11: Singlet-A ev nm f= > > Excited State 12: Singlet-A ev nm f= > > > > > > Excited State 13: Singlet-B ev nm f= > Excited State 14: Singlet-A ev nm f= > > > > > > > > Excited State 15: Singlet-A ev nm f= > > > > > > Excited State 16: Singlet-A ev nm f= > > > > > > Excited State 17: Singlet-A ev nm f= > Excited State 18: Singlet-B ev nm f= > > > Excited State 19: Singlet-B ev nm f= > > Excited State 20: Singlet-B ev nm f= S14
15 46 -> > TipBF HOMO = 75, LUMO = 76 Excited State 1: Singlet-A ev nm f= > Excited State 2: Singlet-A ev nm f= > Excited State 3: Singlet-A ev nm f= > Excited State 4: Singlet-A ev nm f= > > Excited State 5: Singlet-A ev nm f= > > > > Excited State 6: Singlet-A ev nm f= > > Excited State 7: Singlet-A ev nm f= > > Excited State 8: Singlet-A ev nm f= > Excited State 9: Singlet-A ev nm f= > > > S15
16 Excited State 10: Singlet-A ev nm f= > > > Excited State 11: Singlet-A ev nm f= > > > Excited State 12: Singlet-A ev nm f= > > > Excited State 13: Singlet-A ev nm f= > > > > > > > Excited State 14: Singlet-A ev nm f= > > > Excited State 15: Singlet-A ev nm f= > > > Excited State 16: Singlet-A ev nm f= > > Excited State 17: Singlet-A ev nm f= > > > > > Excited State 18: Singlet-A ev nm f= > Excited State 19: Singlet-A ev nm f= > Excited State 20: Singlet-A ev nm f= > > S16
17 Mes F BF HOMO = 111, LUMO = 112 Excited State 1: Singlet-A ev nm f= > Excited State 2: Singlet-A ev nm f= > > Excited State 3: Singlet-A ev nm f= > > Excited State 4: Singlet-A ev nm f= > > Excited State 5: Singlet-A ev nm f= > > > Excited State 6: Singlet-A ev nm f= > > > > > Excited State 7: Singlet-A ev nm f= > > > > Excited State 8: Singlet-A ev nm f= S17
18 110 -> > Excited State 9: Singlet-A ev nm f= > > > > Excited State 10: Singlet-A ev nm f= > > > > Excited State 11: Singlet-A ev nm f= > > > > Excited State 12: Singlet-A ev nm f= > > > > > Excited State 13: Singlet-A ev nm f= > > > > > > Excited State 14: Singlet-A ev nm f= > > > > Excited State 15: Singlet-A ev nm f= > > > > > > Excited State 16: Singlet-A ev nm f= > Excited State 17: Singlet-A ev nm f= > S18
19 Excited State 18: Singlet-A ev nm f= > > > > > Excited State 19: Singlet-A ev nm f= > > > > Excited State 20: Singlet-A ev nm f= > > > > > S19
20 TipBF(OMe) 2 HOMO = 91, LUMO = 92 Excited State 1: Singlet-A ev nm f= > > Excited State 2: Singlet-A ev nm f= > Excited State 3: Singlet-A ev nm f= > Excited State 4: Singlet-A ev nm f= > > Excited State 5: Singlet-A ev nm f= > > Excited State 6: Singlet-A ev nm f= > Excited State 7: Singlet-A ev nm f= > > > Excited State 8: Singlet-A ev nm f= > Excited State 9: Singlet-A ev nm f= > > > > Excited State 10: Singlet-A ev nm f= > S20
21 89 -> > Excited State 11: Singlet-A ev nm f= > > > Excited State 12: Singlet-A ev nm f= > > > Excited State 13: Singlet-A ev nm f= > > > > Excited State 14: Singlet-A ev nm f= > Excited State 15: Singlet-A ev nm f= > > Excited State 16: Singlet-A ev nm f= > > Excited State 17: Singlet-A ev nm f= > > > > > > Excited State 18: Singlet-A ev nm f= > > Excited State 19: Singlet-A ev nm f= > > > > Excited State 20: Singlet-A ev nm f= > > S21
22 ipr 2 NBF HOMO = 71, LUMO = 72 Excited State 1: Singlet-A ev nm f= > Excited State 2: Singlet-A ev nm f= > > Excited State 3: Singlet-A ev nm f= > > Excited State 4: Singlet-A ev nm f= > > > > Excited State 5: Singlet-A ev nm f= > > > Excited State 6: Singlet-A ev nm f= > > > > > > Excited State 7: Singlet-A ev nm f= > > > S22
23 70 -> > Excited State 8: Singlet-A ev nm f= > > > > > > Excited State 9: Singlet-A ev nm f= > > > > > > Excited State 10: Singlet-A ev nm f= > > > > > > > Excited State 11: Singlet-A ev nm f= > > > > Excited State 12: Singlet-A ev nm f= > > > > > Excited State 13: Singlet-A ev nm f= > > > > > > Excited State 14: Singlet-A ev nm f= > > > S23
24 67 -> > > Excited State 15: Singlet-A ev nm f= > > > > > > > Excited State 16: Singlet-A ev nm f= > > > > > > Excited State 17: Singlet-A ev nm f= > > > Excited State 18: Singlet-A ev nm f= > > > Excited State 19: Singlet-A ev nm f= > > > > Excited State 20: Singlet-A ev nm f= > > > > S24
25 MeOBF HOMO = 51, LUMO = 52 Excited State 1: Singlet-A' ev nm f= > Excited State 2: Singlet-A' ev nm f= > > Excited State 3: Singlet-A' ev nm f= > > > > > > Excited State 4: Singlet-A" ev nm f= > Excited State 5: Singlet-A' ev nm f= > > > Excited State 6: Singlet-A' ev nm f= > > > > > > Excited State 7: Singlet-A' ev nm f= > > > S25
26 50 -> > > Excited State 8: Singlet-A' ev nm f= > > > > Excited State 9: Singlet-A" ev nm f= > Excited State 10: Singlet-A' ev nm f= > > > > > > Excited State 11: Singlet-A" ev nm f= > Excited State 12: Singlet-A' ev nm f= > > > > > > > > Excited State 13: Singlet-A' ev nm f= > > > > > Excited State 14: Singlet-A" ev nm f= > Excited State 15: Singlet-A' ev nm f= > > Excited State 16: Singlet-A" ev nm f= > Excited State 17: Singlet-A' ev nm f= > > Excited State 18: Singlet-A" ev nm f= > S26
27 45 -> > > Excited State 19: Singlet-A" ev nm f= > > Excited State 20: Singlet-A' ev nm f= > > > > > S27
28 Table S2. UV-Vis absorption and emission data of the borafluorenes. Compound Absorption λ max /nm (log ε) ClBF 252 (4.26) Absorption Onset λ max /nm Emission /nm (φ f ) [/cm -1 ] (0.03) Calculated H-L /H-L+1 Calculated Emission /nm GAPs/eV a [/cm -1 ] 3.66, Calculated Absorption /nm (oscillator strength) [transition] 256(0.92) (H L+1) 286 (4.06) [22,830] [17,700] 286(0.04) 364 (3.09) 325(0.03) 435(0.00) (H L) TipBF 262 (4.89) (0.10) 3.66, (0.83) (H L+1) 266 (5.05) [19,340] [17,540] 264(0.02) 298 (3.81) 283(0.04) 323 (3.59) 325(0.03) 339 (3.54) 424(0.01) 358 (3.39) 435(0.00) (H L) 406 (2.75) Mes F BF 250(5920, 3.77) 272(5252, 3.72 ) 298 (2918, 3.46) (0.06) [18,180] 3.60, 4.99 b 619 [16,160] 256(0.76) (H L+3) 277(0.01) 287(0.06) 329(0.04) 445(0.00) (H L) 326 (2418, 3.38) 340 (1928, 3.29) 414 (243, 2.39) TipBF(OMe) (11040, 4.04) 284 (12690, 4.10) 304 (4530, 3.66) 340 (1395, 3.14) (0.10) [20,040] 3.71, [18,590] 246(0.29) 260(0.02) 268(0.02) 277(0.79) (H L+1) 295(0.20) 337(0.02) 417(0.02) (H L) 398 (630,2.80) i Pr 2 NBF 248 (30000, 4.48) 260 (37615, 4.58) 270 (10469, (0.07) [22,780] 4.17, [21,600] 253(0.66) (H L+1) 258(0.05) 285(0.19) 298(0.02) S28
29 4.02) 361(0.01) (H L) 296 (10730, 4.03) 354 (520, 2.72) t BuOBF 248 (4.21) (0.02) 4.05/ (0.85) (H L+1) 284 (4.21) 22,570 [20,620] 270(0.06) 314 (4.00) 378(0.01) (H L) 364(3.32) Table S3. Crystallographic Data Compound Mes F BF ipr 2 NBF TipBF(OMe) 2 Empirical formula C 21 H 10 B F 9 C 18 H 22 BN C 29 H 35 BO 2 Formula weight Temperature (K) 173(2) 173(2) 173(2) Wavelength (Å) Crystal system Monoclinic orthorhombic monoclinic Space group Cc Pbcn P 21/c a (Å) (7) (3) (4) b (Å) (17) (2) (3) c (Å) (4) (14) (5) α ( ) β ( ) (3) (10) γ ( ) Volume (Å 3 ) (3) (8) (12) Z F(000) Color yellow colorless yellow Crystal size (mm 3 ) 0.16x0.10x x0.11x x0.33x0.32 θ range for data collection ( o ) Data/restraints/parameters 7764/2/ /0/ /0/297 Goodness-of-fit F 2 (all data) Final R indices [I>2σ(I)] wr2 indices (all data) S29
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