. 2023 Oct 6;9(10):e20743. doi: 10.1016/j.heliyon.2023.e20743

Table 1.

Parameters of optimized geometry of UiO-66 and [EMIM][TFSI]@UiO-66.

Parameters	UiO-66	[EMIM][TFSI]	[EMIM][TFSI]@UiO-66
d(Zr–O)	2.27402^(Zr1–^O19), 2.27481^(Zr2–^O19), 2.27403^(Zr5–^O19)		2.26072^(Zr1–^O19), 2.25165^(Zr2–^O19), 2.26852^(Zr5–^O19)
d(O–H)	0.964		0.977
d(C–H imidazole)		1.08611	1.08600
d(C–H–N (anion))		2.76903	2.95958
d(C–F)		1.32728	1.32778
d(S–O)		1.45826	1.47038
a(Zr–O–H)	115.761^(Zr1–^O19–^H1), 115.784^(Zr2–^O19–^H1), 115.740^(Zr5–^O19–^H1)		116.080^(Zr1–^O19–^H1), 114.819^(Zr2–^O19–^H1), 115.984^(Zr5–^O19–^H1)
a(Zr–O–C)	133.097^(Zr1–^O2–^C2), 133.183^(Zr2–^O15–^C2)		133.118^(Zr1–^O2–^C2), 132.474^(Zr2–^O15–^C2)