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

Table 4

Properties of partial interactions within the adsorption complexes SO₂/metal@COF-105.

BCP
SO2/Li@COF-105	O7–C4	0.0028	0.0094	0.0004	0.0019	−0.0015	0.7747
	O7–Li	0.0268	0.2060	0.0113	0.0402	−0.0290	0.7198
	O8–C10	0.0055	0.0187	0.0008	0.0038	−0.0030	0.7796
	Li–C1	0.0143	0.0644	0.0025	0.0136	−0.0110	0.8130
	Li–C7	0.0139	0.0637	0.0026	0.0134	−0.0108	0.8083
SO2/Na@COF-105	S–O1	0.0140	0.0424	0.0009	0.0097	−0.0088	0.9093
	O7–C11	0.0052	0.0148	0.0005	0.0032	−0.0027	0.8374
	O7–Na	0.0205	0.1348	0.0063	0.0274	−0.0210	0.7686
	Na–C1	0.0106	0.0472	0.0018	0.0100	−0.0082	0.8182
	Na–C12	0.0095	0.0411	0.0016	0.0086	−0.0070	0.8122
SO2/K@COF-105	O7–O2	0.0062	0.0228	0.0009	0.0048	−0.0039	0.8087
	O7–K	0.0157	0.0713	0.0023	0.0156	−0.0133	0.8552
	K–C9	0.0069	0.0267	0.0013	0.0054	−0.0041	0.7635
	K–C1	0.0070	0.0267	0.0012	0.0054	−0.0042	0.7711
SO2/Sc@COF-105	O8–C5	0.0081	0.0327	0.0014	0.0067	−0.0053	0.7877
	O7–Sc	0.1226	0.2582	-0.0750	0.1395	−0.2145	1.5374
	Sc–C11	0.0251	0.0935	0.0029	0.0204	−0.0175	0.8563
	Sc–C7	0.0377	0.1146	0.0002	0.0285	−0.0283	0.9937
	Sc–C1	0.0371	0.1146	0.0003	0.0284	−0.0281	0.9900