Properties of Metal-Doped Covalent Organic Frameworks and Their Interactions with Sulfur Dioxide

Table 1

The energy of optimized metal@COF-105 and interaction energy between the doped metal and the COF-105 cluster model.

Metal@COF-105	α^1		β^2
	E (a.u.)	ΔE (kcal/mol)	E (a.u.)	ΔE (kcal/mol)
Li@COF-105	−2439.86	−60.13	−2407.26	−8.05
Na@COF-105	−2594.63	−42.51	−2516.35	−7.86
K@COF-105	−3032.26	−31.15	−3002.14	−6.59
Sc@COF-105	−3192.99	−141.38	−3176.89	−11.26

α¹: at the top of the phenyl within TBPS; β²: at the top of the phenyl within HHTP.