Table 2. Calculated NICS(1) Values (ppm) for the Respective Linker Fragments and Calculated Binding Energies (kJ/mol) of the COF–Gas Pairs with Respect to the Positions of the Gases along with the Qst (kJ/mol) of COF–Gas Pairs Obtained from GCMC Simulationsa.
| CH4 |
C2H6 |
N2 |
H2 |
|||||||
|---|---|---|---|---|---|---|---|---|---|---|
| fragment | NICS(1) | Ebind | Qst | Ebind | Qst | Ebind | Qst | Ebind | Qst | |
| COF-303 | P1 | –8.82 | –5.30 | –12.14 | –11.10 | –19.54 | –5.63 | –9.12 | –0.06 | –3.39 |
| P2 | –9.19 | –10.38 | –15.99 | –9.39 | –0.62 | |||||
| COF-300 | P1 | –8.83 | –5.50 | –11.56 | –12.03 | –18.46 | –4.44 | –8.59 | 0.55 | –3.27 |
| P2 | –8.94 | –12.07 | –21.05 | –9.85 | –0.72 | |||||
| PZ-COF2 | P1 | –11.02 | –7.12 | –14.22 | –9.82 | –23.52 | –5.23 | –11.03 | 0.45 | –3.52 |
| P2 | 0.40 | –7.66 | –14.99 | –5.83 | –0.20 | |||||
| P3 | –9.11 | –6.23 | –14.99 | –5.68 | 0.37 | |||||
a
Negative signs of binding energies imply attractive interaction.