| Volumetric gas adsorption (100 kPa, 298 K) |
SSA: 540.3 m² g⁻¹; pore diameter: 7.3 Å; CO₂ uptake: 3.9 mmol g⁻¹; N₂ uptake: 0.3 mmol g⁻¹; zero-loading CO₂ heat of adsorption: 34.5 ± 0.2 kJ mol⁻¹ |
| Volumetric N₂ adsorption (100 kPa, 298 K), narrative value |
0.26 mmol g⁻¹ |
| Volumetric gas adsorption (100 kPa, 298 K), unit-cell loading |
~2.35 CO₂ molecules; ~0.26 N₂ molecules |
| ¹³C SSNMR (100 kPa ¹³CO₂, 298 K, 9.4 T, MAS rate 4 kHz) |
Central isotropic peak at ~124.5 ppm flanked by an extensive set of spinning sidebands; the static spectrum yielded a broad powder pattern spanning over 100 ppm |
| ¹³C MAS NMR, pressure-dependent CSA |
From below 20 kPa to 100 kPa, |δCSA| increased from ~80 to ~130 ppm and η decreased from ~1.0 to ~0.3 |
| ¹H T₁ (framework triazole linkers, pressure-dependent CO₂ loading, 9.4 T, saturation recovery, MAS rate 10 kHz) |
Increased from ~1 to ~80 s |
| ¹³C T₁ (adsorbed CO₂, pressure-dependent CO₂ loading, 9.4 T, saturation recovery, MAS rate 10 kHz) |
Decreased from ~3.5 to ~1.1 s |
| Variable-temperature ¹³C SSNMR (248–328 K, 16.4 T, 100 kPa ¹³CO₂) |
T₁ minimum near 265 K; BPP-fit activation energy Eₐ = 15.5 ± 2.7 kJ mol⁻¹ |
| Variable-temperature ¹³C SSNMR reporting qualifier |
Slight reduction in absolute |δCSA| compared to room-temperature data results from minor gas leakage through the Vespel caps |
| ¹³C SSNMR CSA, θexp derivation |
Derived by solving the second-order Legendre polynomial P₂, assuming a static-limit anisotropy for solid CO₂ of −223 ppm; the symmetry-equivalent angle, 180° − θ, is given in parentheses |
| ¹³C SSNMR CSA (0.7 kPa CO₂) |
9.4 T: δCSA = 83.5 ppm, θexp = 73.2° (106.8°); 16.4 T: δCSA = 86.0 ppm, θexp = 74.0° (106.0°) |
| ¹³C SSNMR CSA (1.3 kPa CO₂) |
9.4 T: δCSA = 84.4 ppm, θexp = 73.4° (106.6°); 16.4 T: δCSA = 86.5 ppm, θexp = 74.1° (105.9°) |
| ¹³C SSNMR CSA (2.7 kPa CO₂) |
9.4 T: δCSA = −97.7 ppm, θexp = 37.7° (142.3°); 16.4 T: δCSA = −97.0 ppm, θexp = 37.9° (142.1°) |
| ¹³C SSNMR CSA (4.0 kPa CO₂) |
9.4 T: δCSA = −95.2 ppm, θexp = 38.2° (141.8°); 16.4 T: δCSA = −99.3 ppm, θexp = 37.4° (142.6°) |
| ¹³C SSNMR CSA (6.0 kPa CO₂) |
9.4 T: δCSA = −101.1 ppm, θexp = 37.1° (142.9°); 16.4 T: δCSA = −110.6 ppm, θexp = 35.4° (144.6°) |
| ¹³C SSNMR CSA (8.0 kPa CO₂) |
9.4 T: δCSA = −107.8 ppm, θexp = 35.9° (144.1°); 16.4 T: δCSA = −109.5 ppm, θexp = 35.6° (144.4°) |
| ¹³C SSNMR CSA (13.3 kPa CO₂) |
9.4 T: δCSA = −115.1 ppm, θexp = 34.6° (145.4°); 16.4 T: δCSA = −120.0 ppm, θexp = 33.7° (146.3°) |
| ¹³C SSNMR CSA (33.3 kPa CO₂) |
9.4 T: δCSA = −116.7 ppm, θexp = 34.3° (145.7°) |
| ¹³C SSNMR CSA (53.3 kPa CO₂) |
9.4 T: δCSA = −125.0 ppm, θexp = 32.8° (147.2°); 16.4 T: δCSA = −125.1 ppm, θexp = 32.7° (147.3°) |
| ¹³C SSNMR CSA (102.7 kPa CO₂) |
9.4 T: δCSA = −122.8 ppm, θexp = 33.2° (146.8°); 16.4 T: δCSA = −127.0 ppm, θexp = 32.4° (147.6°) |
| Volumetric gas-adsorption plots, PXRD pattern, and ¹H and ¹³C SSNMR spectra and plots |
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