Table 4.

Hydrogen bonding at the host-guest interface of UiO-66 and its respective ILs.

		Bond critical point index number	Atoms	Density of all electrons	Hydrogen bonding binding energy (kcal/mol)
MOF and IL interface	[EMIM][TFSI]@UiO-66	138	F95 – H30	0.0072	−0.8701
		183	O91 – H6	0.0320	−6.4027
		117	O86 – H28	0.0128	−2.1209
IL pair	[EMIM][TFSI]	106	O87 – H83	0.0089	−1.2336
		111	O87 – H80	0.0075	−0.9331
		129	O87 – H92	0.0117	−1.8669
		161	F98 – H92	0.0069	−0.7995
		202	F98 – H73	0.0072	−0.8669
		215	F100 – H77	0.0029	0.0901
		229	O90 – H77	0.0105	−1.5960
MOF and IL interface	[BMIM][TFSI]@UiO-66	110	F76 – H30	0.0062	−0.6487
		183	O73 – H6	0.0344	−6.9271
		139	O68 – H28	0.0118	−1.8871
		244	F81 – O22	0.0083	−1.1040
		224	F81 – O12	0.0071	−0.8320
		221	O72 – H25	0.0064	−0.6786
IL pair	[BMIM][TFSI]	156	N70 – H87	0.0351	−7.0896
		131	O69 – H103	0.0088	−1.2257
		162	O69 – H96	0.0109	−1.6922
		119	O69 – H100	0.0075	−0.9282
		199	F79 – H96	0.0068	−0.7811
		117	F75 – H92	0.0044	−0.2461
		164	O72 – H92	0.0187	−3.4358
MOF and IL interface	[OMIM][TFSI]@UiO-66	270	O83 – H31	0.0063	−0.6596
		326	O18 – H106	0.0150	−2.6069
		306	F93 – H31	0.0088	−1.2307
		186	F96 – H24	0.0029	0.0974
		230	O84 – H7	0.0409	−8.3755
		348	F91 – H80	0.0055	−0.4867
		335	F91 – H89	0.0059	−0.5715
		279	N67 – H29	0.0059	−0.5777
IL pair	[OMIM][TFSI]	346	O87 – H77	0.0094	−1.3495
		272	F95 – H75	0.0044	−0.2393
		290	N85 – H75	0.0110	−1.7205
		310	N85 – H89	0.0281	−5.5226
		335	F91 – H89	0.0059	−0.5715