Ethynylene-linked Figure-eight. Octaphyrin( ): Synthesis and. Characterization of Its Two Oxidation States

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1 Supporting Information for Ethynylene-linked Figure-eight Octaphyrin( ): Synthesis and Characterization of Its Two Oxidation States Krushna Chandra Sahoo, Ϯ Marcin A. Majewski, Marcin Stępień, * and Harapriya Rath Ϯ * Ϯ Department of Inorganic Chemistry, Indian Association for the Cultivation of Science, 2A/2B Raja S. C. Mullick Road, Jadavpur, Kolkata (India); ichr@iacs.res.in Wydział Chemii, Uniwersytet Wrocławski, ul. F. Joliot-Curie 14, Wrocław, Poland; marcin.stepien@chem.uni.wroc.pl 1. Synthetic Scheme S2 2. Chart S3 3. Spectroscopic Characterization S4-S23 4. Theoretical Calculations S24-S28 5. Electrochemical Study S29 6. Crystallographic Data S29-S30 7. References S31 S1

2 Synthesis: Scheme-S1 R R R R R' X N H S S S S N H Y R' R' NH X S S S S Y HN R' R R 9-A (X, Y = N) [9-H] + -A (X = NH +, Y = N) [9-H 2] 2+ -A (X, Y = NH +, C 2) R macrocycle untwisting (+ tautomerization for 9 and [9-H] + ) R etc. R R R' NH S X S S HN S Y R' etc. complete conformational equilibration at room temperature (full symmetry averaging) R 9-B (X, Y = N, not observed) [9-H] + -B (X = NH +, Y = N, not observed) [9-H 2] 2+ -B (X, Y = NH +, D 2) rapidly untwisting at low temperatures R Scheme-S2. Conformational dynamics of 9 at different protonation levels. S2

3 S3 Chart S1. Examples of figure-eight expanded porphyrinoids

4 Spectroscopic Characterization: Figure S1. ESI-Mass spectrum of 6 Figure S2. ESI-Mass spectrum of 7 S4

5 Figure S3. ESI-Mass spectrum of 8 Figure S4. MALDI-TOF MS Spectra of 9 S5

6 Figure S5. 1 H NMR spectrum of 6 in CDCl 3 Figure S6. 13 C NMR spectrum of 6 in CDCl 3 S6

7 S7 Figure S7. 1 H NMR spectrum of 7 in CDCl 3

8 Figure S8. 13 C NMR spectrum of 7 in CDCl 3 Figure S9. 1 H NMR spectrum of 8 in CDCl 3 S8

9 Figure S C NMR spectrum of 8 in CDCl 3 Figure S11. Acid titration UV-vis spectra of 9 S9

10 Figure S12. Low VT UV-vis spectra of 9 Figure S13. High VT UV-vis spectra of 9 S10

11 S11 Figure S14. VT 1 HNMR spectra of free base (aromatic and aliphatic region shown separately), from bottom to top: 300, 290,, 220 K.

12 Figure S15. COSY (full aromatic region) in 220 K, free base Figure S16. ROESY (full aromatic region) in 220 K, free base. S12

13 Figure S17. Observed scalar and dipolar couplings at 220 K, free base. Figure S18. 1 H-NMR Spectra at 220 K, free base S13

14 Figure S19. Magnification of 1 H-NMR Spectra in the aromatic region at 220 K for free base Figure S20. Magnification of 1 H-NMR Spectra in the aliphatic region at 220 K for free base S14

15 Figure S20a. Magnification of 19 F-NMR Spectra at 298 K for free base 9 S15

16 Figure S21. The 1 H NMR spectrum of 9 recorded in the presence of ca. 0.5 equiv TFA (CD 2 Cl 2, 170 K, 600 MHz, blue trace). The spectrum of the free base 9, recorded under identical conditions prior to addition of TFA is shown in the red trace. The difference spectrum (green trace) contains peaks corresponding to the monocation [9-H] +. S16

17 Figure S22. The 1 H NMR spectrum of 9 recorded in the presence of ca. 0.5 equiv TFA (CD 2 Cl 2, 600 MHz) at 170, 190, 210, and 240 K (from bottom to top). Inner NH protons resonate below 10 ppm. S17

18 Figure S23. The 1 H ROESY spectrum of 9 recorded in the presence of ca. 0.5 equiv TFA at 170 K (left), and 190 K (right, CD 2 Cl 2, 600 MHz). Under these conditions, intermolecular proton transfer processes involving the three species were too slow to be observed by ROESY. S18

19 Figure S24. The 1 H ROESY spectrum of 9 recorded in the presence of ca. 0.5 equiv TFA (CD 2 Cl 2, 600 MHz, 230 K). EXSY correlations correspond to the untwisting of the figure eight conformation of the monocation [9-H] +. No proton transfer between the two non-equivalent half-cavities is observed. S19

20 Figure S25. Diagnostic regions of 1 H ROESY (top row) and COSY spectra (bottom) for the two conformers [9-H 2 ] 2+ -A (major) and [9-H 2 ] 2+ -B (minor, CD 2 Cl 2, 600 MHz, 260 K, 50 equiv TFAH added). Correlations in the aromatic region (left) and between aromatic and aliphatic regions of the spectra (right) are shown separately. S20

21 Figure S26. BAHA titration of free base 9 (CD 2 Cl 2, 220 K). S21

22 Figure S27. 1 H NMR spectrum of [9] 2+ obtained in DCM-d 2 in the presence of 4.8 equiv of BAHA (600 MHz, 220 K). Labels: t, β-thiophene, p, β-pyrrole, m, o, p, respective mesityl positions, NH, pyrrolic NH. Key correlations involving the inverted thiophene unit and pyrrolic NHs are shown in the inset. S22

23 Figure S28. ROESY spectrum (selected regions, CD 2 Cl 2, 190 K) of the oxidized dictation [9] 2+. S23

24 Theoretical Calculations Table S1. DFT data for optimized geometries of 9, and its protonated and oxidized forms Structure tautomer SCF E [a] ZPV [b] lowest freq. [c] G E [d] 9 a.u. a.u. cm 1 a.u. kcal/mol 9-Aa 46, Ab 45, Ac 45, Bb 45, Ba 45, Ca 45, Cb 45, Da 45, Db 45, [9] 2+ 9dc-Aa 46, dc-Ab 45, dc-Ac 45, dc-Bb 45, dc-Ba 45, dc-Ca 45, dc-Cb 45, dc-Da 45, dc-Db 45, [9-H 2 ] 2+ 9-H2-A H2-B H2-C H2-D [9-H] + 9-H-Aa 45,46, H-Ab 45,46, H-B 45,46, [a] PCM(DCM)/ωB97XD/6-31G(d,p), [b] zero-point vibrational energy, [c] lowest vibrational frequency, [d] energy relative to the most stable confomer/tautomer. S24

25 13 11 δ calcd ( 1 H) y = x R² = δ exptl ( 1 H) Figure S29. Correlation between calculated and experimental 1 H NMR shifts for 9. Experimental values were obtained at 220 K in CD 2 Cl 2, calculated values were obtained at the GIAO-KMLYP/6-31G(d,p) level of theory S25

26 Table S2. Nucleus independent chemical shifts calculated for relevant forms of 9. NICS(z) [a] z [Å] 9-Ac [9-H 2 ] 2+ -A [9-H 2 ] 2+ -B [9] 2+ -Ac [9] 2+ -Ca (inv) thiophene pyrrole pyrrole thiophene (inv) thiophene pyrrole pyrrole thiophene dithiatetrapyrrin [b] [a] GIAO/B3LYP/6-31G(d,p) values calculated at ring centers at an elevation of z Å above the mean plane of ring atoms. [b] calculated for one of the tetrapyrrin fragments consisting of two thiophenes, two pyrroles, and three meso bridges. S26

27 Figure S30. Bond lengths in the ethynylene regions of A and C conformers of [9] 2+ (top and bottom, respectively), optimized at the PCM(DCM)/ωB97XD/6-31G(d,p) level of theory. S27

28 Figure 31. Structures of the A and B conformers of [9-H 2 ] 2+ and the C conformer of [9] 2+ optimized at the PCM(DCM)/ωB97XD/6-31G(d,p) level of theory. The key intramolecular contact observed for [9] 2+ - C in the ROESY spectrum is indicated with an arrow. 9-Aa 9-dc-Aa 9-H-Aa 9-H2-A Figure S32. DFT-optimized geometries of relevant forms of 9 (PCM(DCM)/ωB97XD/6-31G(d,p)). S28

29 Electrochemical Studies Figure S33. Cyclic Voltammogram of 9 in CH 2 Cl 2 S29

30 Crystallographic Data Figure S34. The thermal ellipsoids were scaled to the 30% probability level Figure S35. Molecular structure of 9 determined in an X-ray crystallographic analysis. Solvent molecules and hydrogen atoms (except for NHs) are omitted for clarity. Ethynylene carbons are shown as balls. Crystal data for 9 (from petroleum ether / Dichloromethane): C 90 H 62 F 10 N 4 S 4, M w = , triclinic, a = (3), b = (5), c = (5) Å, α = (2), β = (2), γ = (2), V = (2)Å 3, T = 100 K, space group P -1, Z = 2, D c = mg/m 3, µ(mo-kα) = mm -1, unique (R int = ), R 1 = , wr 2 = , GOF = {I>2σ(I)}. CCDC contains the S30

31 supplementary crystallographic data for 9. These data can be obtained free of charge from the Cambridge Crystallographic Data Centre via data_request/cif. References: (S1) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09 Revision D.01. (S2) Chai, J.-D.; Head-Gordon, M. Phys. Chem. Chem. Phys. PCCP 2008, 10 (44), (S3) Becke, A. D. Phys. Rev. A 1988, 38 (6), (S4) Becke, A. D. J. Chem. Phys. 1993, 98 (7), (S5) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37 (2), (S6) Kang, J. K.; Musgrave, C. B. J. Chem. Phys. 2001, 115 (24), (S7) Chen, Z.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. von R. Chem. Rev. 2005, 105 (10), (S8) Stanger, A. J. Org. Chem. 2006, 71 (3), S31

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