Supplementary Figure S1. 19 F NMR spectra of the reaction of 5e with XeF 2 in toluene-d 8.
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1 Supplementary Figure S1. 19 F NMR spectra of the reaction of 5e with XeF 2 in toluene-d 8.
2 Supplementary Figure S2. 31 P NMR spectra of 5e and the reaction of 5e with XeF 2 in toluene-d 8.
3 Supplementary Figure S3. 1 H NMR spectrum of 3 in CDCl 3.
4 Supplementary Figure S4. 13 C NMR spectrum of 3 in CDCl 3.
5 . Supplementary Figure S5. MALDI-TOF MS spectrum of 3.
6 Intensity Calcd. Intensity Wavenumber (cm -1 ) Supplementary Figure S6. Raman spectrum of 3 in THF. Excitation wavelength was nm. Red bars are Raman intensities calculated at B3LYP/6-31G* level. Calculated wavenumbers were scaled by using a factor.
7 Supplementary Figure S7. Strain energy for 3 calculated by a hypothetical homodesmotic reaction.
8 Supplementary Figure S8. Intermolecular CH- interaction in the crystal of 3.
9 a b Supplementary Figure S9. a, Conductivity transient (turquoise) observed for the solid film solid film upon excitation at 355 nm with the photon density of photons cm -2 under ambient conditions. Kinetic traces (red) were observed for the solid film at 550 nm upon excitation at 355 nm, photons cm -2. b, Transient absorption spectra of the film upon exposure to 355 nm pulses with photons cm -2 recorded at 5 s after excitation.
10 Normalized fluorescence intensity a 3.0 b 2.5 (10 4 M -1 cm -1 ) Wavelength (nm) Supplementary Figure S10. a, UV-vis (solid line) and fluorescence (blue line) spectra of 3 in chloroform and THF, respectively. Fluorescent spectrum is normalized to the UV-vis absorption. b, Photograph of 3 in CHCl 3 exposed to a UV lamp (365 nm)
11 Current (10-7 A) E ox = 1.06 V E (V) vs Fc/Fc + Supplementary Figure S11. Differential pulse voltammetry of 3 in Bu 4 NPF 6 /C 2 H 2 Cl 4 at room temperature.
12 Supplementary Figure S12. 1 H NMR spectrum of 4b in CDCl 3.
13 Supplementary Figure S C NMR spectrum of 4b in CDCl 3.
14 Supplementary Figure S14. 1 H NMR spectrum of 4c in CDCl 3.
15 Supplementary Figure S15. 1 H NMR spectrum of 4c in CDCl 3.
16 Supplementary Figure S16. 1 H NMR spectrum of 5d in C 2 D 2 Cl 4.
17 Supplementary Figure S C NMR spectrum of 5d in C 2 D 2 Cl 4.
18 Supplementary Figure S18. Numbering of carbon atoms for 3 with D 2 and S 4 symmetries in Supplementary Table S1.
19 Supplementary Figure S19. HOMO-1, HOMO, LUMO, and LUMO+1 orbitals of 3. Surfaces are drawn at an isodensity value of The values indicate the energy level (ev).
20 Supplementary Table S1. Calculated and experimental bond lengths (Å), sum of bond angle (deg) on ipso carbon atoms, dihedral angle (deg) and bent angle (deg) of 3 a X-ray Bond lengths (Å) C1-C1* (4) C1-C2 (C1-C6) c (5) C2-C3 (C5-C6) c (4) C3-C4 (C5-C4) c (2) C4-C (1) C7-C8 (C7-C12) c (6) C8-C9 (C12-C11) c (5) C9-C10 (C11-C10) c (1) C9-C (0) C11-C (0) C14-C15 (C14-C19) c (4) C15-C16 (C19-C18) c (7) C16-C17 (C18-C17) c (0) C17-C (1) C20-C21 (C20-C24) c (4) C21-C22 (C24-C23) c (9) C23-C13* (C22-C13*) c (5) Sum of bond angle (deg) on ipso carbon atoms C (3) C (2) C (9) C (2) C (9) C (5) C (2) C (4) C (2) Dihedral angle (deg) C6*-C1*-C1-C (2) C3-C4-C7-C (5) C10-C11-C14-C (3) C16-C17-C20-C (6) C22-C13*-C9*-C10* (2) Bend angle (deg) C1*-C1-C (5) C1-C4-C (1) C4-C7-C (7) C12-C9-C (7) C8-C11-C (2) C20-C13*-C9* (0) C11-C14-C (1) C14-C17-C (3) D 2 b a Number of carbon atoms are shown in Fig. 4c and Supplementary Fig. S18. b Calculated by B3LYP/6-31G* level of theory. c Averaged values. S 4 b
21 Supplementary Table S2. TD-DFT vertical one-electron excitations calculated for 3 with D 2 and S 4 symmetries. Molecular Energy (ev) Wavelength (nm) Oscillator strength (f) Contributions (%) HOMO LUMO+2 (90.37%) 3_D HOMO-2 LUMO+2 (35.88%) HOMO-2 LUMO (-34.80%) HOMO LUMO+3 (10.00%) HOMO-3 LUMO (56.67%) HOMO LUMO+1 (33.21%) HOMO-5 LUMO (86.96%) HOMO LUMO+1 (61.05%) 3_S HOMO-2 LUMO (73.63%) HOMO-1 LUMO+4 (9.39%) HOMO LUMO+3 (9.39%) HOMO-2 LUMO+2 (73.16%) HOMO-1 LUMO+4 (10.23%) HOMO LUMO+3 (10.23%)
22 Supplementary Table S3. Cartesian coordinates optimized species by the DFT calculation. 3_D 2 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C
23 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H
24 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H _S 4 C C C C C C C C C
25 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C
26 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
27 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H _C 1 C C C C C C C C C C C C C C C C C C C C C C C C C
28 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C
29 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
30 H H H H H H H H H H H H H H H _C 2 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C
31 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H
32 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
33 3_C 3 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C
34 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H
35 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H _T C C C C C C C C C C C C C C C
36 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C
37 C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
38 H H H H H H H H H H H H H H H H H H H H H H H H H
39 Supplementary Table S4. Calculated total energies (E, hartrees), zero-point energies (ZPE, hartrees), error-point corrected energies (E + ZPE, hartrees), enthalpy at K (H, hartrees), entropy at K under 1 atmosphere of pressure (S, cal/mol K), Gibbs free energy at K (G, hartrees), HOMO-1, HOMO, LUMO, LUMO+1 energies (ev), HOMO-LUMO gap (ev). Molecular E ZPE E + ZPE H S G HOMO-1 HOMO LUMO LUMO+1 HOMO-LUMO gap 3_D _S _C _C _C _T A B S39 --
40 Supplementary Table S5. Crystal data and structure refinement for 3 (hexane) 4. Identification code 3 (hexane) 4 Identification code Empirical formula Formula weight Temperature Wavelength C 120 H K Å Crystal system Tetragonal _ Space group P42 1 c (#114) Unit cell dimensions Volume Z Density (calculated) a = (6) Å b = (6) Å c = (8) Å = = = (3) Å g/m 3 Absorption coefficient F(000) Crystal size Theta range for data collection Index ranges Reflections collected Independent reflections Refinement method Data/restraints/parameters Goodness-of-fit one 2 Final R indices [I>2 (I)] R indices (all data) Largest diff. peak and hole cm x 0.05 x 0.05 mm to <=h<=19, -19<=k<=18, -22<=l<= [R(int) = ] Full-matrix least-squares on F /0 / R 1 = , wr 2 = R 1 = , wr 2 = and e.å -3 S40 --
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