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

Table 3.

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

Parameters	UiO-66	[OMIM][TFSI]	[OMIM][TFSI]@UiO-66
d(Zr–O)	2.27397^(Zr1–^O20), 2.27480 ^(Zr3–^O20), 2.27419 ^(Zr4–^O20)		2.26050 ^(Zr1–^O20), 2.26115 ^(Zr3–^O20), 2.23186 ^(Zr4–^O20)
d(O–H)	0.96406		0.98351
d(C–H imidazole)		1.08598	1.08992
d(C–H–N (anion))		2.76845	2.00501
d(C–F)		1.32716	1.33109
d(S–O)		1.47659	1.47920
a(Zr–O–H)	115.756 ^(Zr1–^O20–^H2), 115.794 ^(Zr3–^O20–^H2), 115.731 ^(Zr4–^O20–^H2)		114.868^(Zr1–^O20–^H2), 115.892^(Zr3–^O20–^H2), 115.915^(Zr4–^O20–^H2)
a(Zr–O–C)	133.102^(Zr1–^O1–^C1), 133.178^(Zr3–^O16–^C1)		133.404^(Zr1–^O1–^C1), 133.236^(Zr3–^O16–^C1)