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

Table 3

Partial geometrical data of the adsorption complexes SO₂/metal@COF-105.

Angle (°)/atom distances (Å)	SO2/Li@COF-105	SO2/Na@COF-105	SO2/K@COF-105	SO2/Sc@COF-105
C1–Si–C7	99.81	99.08	100.25	92.02
O7–S–O8	116.45	116.23	115.85	110.08
O7–metal	1.975	2.279	2.718	1.963
O8–metal	3.742	4.062	4.537	3.916
S–metal	3.261	3.663	4.095	3.451
C1–metal	2.353	2.754	4.190	2.489
C2–metal	2.706	2.879	3.316	2.593
C3–metal	3.231	3.087	3.396	2.719
C4–metal	3.421	3.162	3.434	2.738
C5–metal	3.130	3.044	3.397	2.680
C6–metal	2.587	2.833	3.318	2.547
C7–metal	2.363	2.841	3.326	2.484
C8–metal	2.716	3.091	3.307	2.550
C9–metal	3.215	3.304	3.293	2.624
C10–metal	3.396	3.272	3.295	2.640
C11–metal	3.087	3.033	3.347	2.639
C12–metal	2.570	2.820	3.358	2.569