| Identifier | 4a |
|---|---|
| ¹H-NMR (500 MHz, CDCl₃, 298 K) | δ (ppm) = 7.65 (s, 2H), 7.35 (s, 6H), 7.28 (s, 2H), 7.19 (s, 2H), 7.16 (t, 4H, J = 7.6 Hz), 7.07 (d, 4H, J = 7.6 Hz), 6.47 (d, 4H, J = 7.6 Hz), 6.10 (s, 4H), 2.43 (s, 3H), 2.15 (s, 12H), 1.44 (s, 18H) |
| ¹³C-NMR (125 MHz, CDCl₃, 298 K) | δ (ppm) = 151.0, 145.5, 141.3, 141.1, 140.6, 138.8, 137.5, 136.5, 136.3, 135.7, 133.4, 131.9, 129.2, 129.0, 128.6, 127.6, 126.2, 119.8, 119.5 (q, J = 293.3 Hz), 117.7, 106.0, 81.5 (m), 34.9, 31.5, 20.9, 20.7 |
| ¹⁹F-NMR (470 MHz, CDCl₃, 298 K) | δ (ppm) = –69.3 (s, 9F) |
| HRMS (ESI+) | [m/z] calcd. C₆₇H₆₁B₂F₉N₄O [M]⁺ = 1130.4882 Da, found 1130.4878 Da |
| IR (KBr) | 3440, 3053, 2962, 2868, 1904, 1709, 1628, 1603, 1505, 1408, 1374, 1327, 1251, 1152, 1099, 1078 cm⁻ |
Shion Masano et al. “Fluoro-selective encapsulation of PFAS within a crystalline nanoporous fluorous phase.” ChemRxiv (). https://doi.org/10.26434/chemrxiv.15007575/v1
| Identifier | 3a |
|---|---|
| ¹H-NMR (500 MHz, CDCl₃, 298 K) | δ (ppm) = 7.82 (s, 2H), 7.45 (s, 2H), 7.30 (s, 2H), 7.26 (s, 4H), 7.13 (s, 2H), 2.39 (s, 3H), 2.08 (s, 12H), 1.37 (s, 42H) |
| ¹³C-NMR (125 MHz, CDCl₃, 298 K) | δ (ppm) = 150.4, 145.5, 141.5, 140.0, 138.9, 137.3, 136.4, 135.7, 132.5, 131.8, 129.7, 129.5, 128.6, 119.5 (q, J = 292.1 Hz), 83.7, 34.7, 31.4, 24.9, 20.9, 20.7. The quaternary carbon resonance of the -O(C(CF₃)₃) group was not observed due to the extensive ¹³C–¹⁹F coupling. The boron-bound carbon was not observed due to quadrupole relaxation |
| ¹⁹F-NMR (470 MHz, CDCl₃, 298 K) | δ (ppm) = –69.4 (s, 9F) |
| HRMS (ESI+) | [m/z] calcd. C₅₉H₆₉B₂F₉O₅Na [M+Na]⁺ = 1073.5080 Da, found 1073.5099 Da |
| IR (KBr) | 2975, 1592, 1439, 1370, 1304, 1268, 1146, 1100 cm⁻ |
| Identifier | 2a |
|---|---|
| ¹H-NMR (500 MHz, CDCl₃, 298 K) | δ (ppm) = 7.26 (s, 4H), 7.17 (s, 2H), 7.14 (s, 2H), 7.09 (s, 2H), 6.71 (s, 2H), 2.47 (s, 12H), 2.39 (s, 3H), 2.13 (s, 12H), 2.05 (s, 12H), 1.36 (s, 18H) |
| ¹³C-NMR (125 MHz, CDCl₃, 298 K) | δ (ppm) = 151.7, 145.5, 141.8, 141.6, 141.5, 140.6, 138.8, 137.3, 136.4, 135.6, 133.8, 133.5, 131.8, 128.7, 128.2, 126.8, 124.41, 124.37, 119.4 (q, J = 292.1 Hz), 81.5 (m), 34.8, 31.5, 21.2, 20.8, 20.7, 19.1 |
| ¹⁹F-NMR (470 MHz, CDCl₃, 298 K) | δ (ppm) = –69.6 (s, 9F) |
| HRMS (ESI+) | [m/z] calcd. C₆₇H₆₉Br₂F₉ONa [M+Na]⁺ = 1241.3464 Da, found 1241.3444 Da |
| IR (KBr) | 2964, 2870, 1741, 1594, 1567, 1444, 1392, 1267, 1250, 1155, 1099, 1077 cm⁻ |
| Identifier | 1a |
|---|---|
| ¹H-NMR (500 MHz, CDCl₃, 298 K) | δ (ppm) = 7.33 (s, 4H), 7.26 (s, 4H), 7.18 (s, 8H), 7.15 (s, 4H), 6.53 (s, 4H), 2.39 (s, 6H), 2.09 (s, 24H), 2.05 (s, 24H), 1.40 (s, 36H) |
| ¹³C-NMR (125 MHz, CDCl₃, 298 K) | δ (ppm) = 151.4, 145.9, 142.5, 141.82, 141.80, 140.7, 138.9, 137.2, 136.2, 135.7, 131.9, 131.5, 127.8, 124.2, 123.4, 119.2 (q, J = 292.1 Hz), 81.7 (m), 34.9, 31.6, 29.7, 20.7, 18.0 |
| ¹⁹F-NMR (470 MHz, CDCl₃, 298 K) | δ (ppm) = –70.1 (s, 9F) |
| HRMS (ESI+) | [m/z] calcd. C₁₁₄H₁₁₄F₁₈O₂Na [M]⁺ = 1879.8424 Da, found 1879.8424 Da |
| IR (KBr) | 2955, 1593, 1442, 1394, 1249, 1152, 1099, 1077 cm⁻ |
| Identifier | 4b |
|---|---|
| ¹H-NMR (500 MHz, CDCl₃, 298 K) | δ (ppm) = 7.62 (s, 2H), 7.43 (s, 4H), 7.34 (s, 2H), 7.27 (s, 2H), 7.19 (s, 2H), 7.15 (t, 4H, J = 7.7 Hz), 7.06 (d, 4H, J = 7.7 Hz), 6.45 (d, 4H, J = 7.7 Hz), 6.08 (s, 4H), 2.41 (s, 3H), 2.13 (s, 12H), 1.42 (s, 18H), 0.80 (s, 9H) |
| ¹³C-NMR (125 MHz, CDCl₃, 298 K) | δ (ppm) = 151.0, 148.9, 141.1, 140.73, 140.67, 139.9, 138.7, 136.3, 135.4, 133.0, 131.8, 130.6, 129.4, 129.1, 128.8, 127.6, 126.0, 119.8, 117.7, 105.9, 81.8, 34.9, 31.5, 29.4, 21.0, 20.9 |
| HRMS (ESI+) | [m/z] calcd. C₆₇H₇₀B₂N₄O [M]⁺ = 968.5730 Da, found 968.5704 Da |
| IR (KBr) | 3439, 2961, 1602, 1506, 1406, 1326, 1226, 1158, 1099, 1035 cm⁻ |
| Identifier | 3b |
|---|---|
| ¹H-NMR (500 MHz, CDCl₃, 298 K) | δ (ppm) = 7.81 (s, 2H), 7.45 (s, 2H), 7.37 (s, 4H), 7.33 (s, 2H), 7.15 (s, 2H), 2.39 (s, 3H), 2.08 (s, 12H), 1.37 (s, 42H), 0.76 (s, 9H) |
| ¹³C-NMR (125 MHz, CDCl₃, 298 K) | δ (ppm) = 150.3, 148.9, 140.8, 140.2, 139.8, 138.8, 135.4, 132.8, 132.6, 130.5, 129.9, 129.4, 128.9, 128.5, 83.7, 81.9, 34.7, 31.5, 29.3, 24.9, 21.0, 20.8 |
| HRMS (ESI+) | [m/z] calcd. C₅₉H₇₈B₂O₅Na [M+Na]⁺ = 911.5928 Da, found 911.5927 Da |
| IR (KBr) | 2973, 1594, 1439, 1370, 1312, 1267, 1146, 1011 cm⁻ |
| Identifier | 2b |
|---|---|
| ¹H-NMR (500 MHz, CDCl₃, 298 K) | δ (ppm) = 7.36 (s, 4H), 7.18 (s, 2H), 7.15 (s, 2H), 7.07 (s, 2H), 6.70 (s, 2H), 2.47 (s, 12H), 2.39 (s, 3H), 2.13 (s, 12H), 2.04 (s, 12H), 1.35 (s, 18H), 0.67 (s, 9H) |
| ¹³C-NMR (125 MHz, CDCl₃, 298 K) | δ (ppm) = 151.6, 149.0, 141.9, 141.5, 140.82, 140.77, 139.7, 138.7, 135.2, 133.8, 133.5, 132.9, 130.4, 129.1, 128.2, 127.0, 124.6, 124.3, 81.7, 34.8, 31.5, 29.2, 21.2, 20.9, 20.8, 19.1 |
| HRMS (ESI+) | [m/z] calcd. C₆₇H₇₈Br₂ONa [M+Na]⁺ = 1079.4312 Da, found 1079.4306 Da |
| IR (KBr) | 2965, 1593, 1444, 1390, 1363, 1225, 1157, 1019 cm⁻ |
| Identifier | 1b |
|---|---|
| ¹H-NMR (500 MHz, CDCl₃, 298 K) | δ (ppm) = 7.27 (s, 4H), 7.25 (s, 8H), 7.18 (s, 4H), 6.65 (s, 4H), 2.41 (s, 6H), 2.11 (s, 24H), 2.03 (s, 24H), 1.38 (s, 36H), 0.47 (s, 18H) |
| ¹³C-NMR (125 MHz, CDCl₃, 298 K) | δ (ppm) = 151.5, 149.3, 142.2, 141.8, 141.2, 140.7, 139.6, 138.9, 135.3, 132.8, 132.0, 130.0, 129.3, 127.4, 124.4, 123.9, 81.3, 34.9, 31.5, 29.7, 29.2, 20.8, 18.0 |
| HRMS (ESI+) | [m/z] calcd. C₁₁₄H₁₃₂O₂Na [M+Na]⁺ = 1556.0120 Da, found 1556.0109 Da |
| IR (KBr) | 2965, 2863, 1592, 1444, 1391, 1364, 1237, 1157, 1011 cm⁻ |