Table 3 QTAIM parameters for benzophenone@belt, dioxybenzone@belt, homosalate@belt, oxybenzone@belt, PABA@belt, and sulisobenzone@belt.

From: Potential of pyridine nanobelt in detecting and trapping of harmful UV filters

Complexes	Ana-belt	CPs	ρ (a.u)	∇²ρ (a.u)	G (r) (a.u)	V (r) (a.u)	H (r) (a.u)	-V/G	E_int (kcal mol^− 1)
Benzophenone@belt	H79-N69	139	0.0118	0.040	0.0083	-0.0016	0.0016	0.19	0.50
	H78-N58	129	0.0082	0.030	0.0062	-0.0049	0.0014	0.79	1.54
	O94-C13	137	0.0066	0.029	0.0056	-0.0041	0.0015	0.73	1.29
	C82-C20	178	0.0009	0.026	0.0004	-0.0003	0.0002	0.75	0.09
	C72-N68	127	0.0041	0.014	0.0027	-0.0019	0.0008	0.70	0.60
	H90-C39	214	0.0043	0.015	0.0029	-0.0022	0.0008	0.76	0.69
	H91-C37	218	0.0101	0.032	0.0069	-0.0058	0.0011	0.84	1.82
	C75-N67	147	0.0072	0.025	0.0051	-0.0039	0.0012	0.76	1.22
	H80-N62	169	0.0071	0.024	0.0048	-0.0037	0.0011	0.77	1.16
	O94-C1	125	0.0089	0.035	0.0073	-0.0057	0.0015	0.78	1.79
Dioxybenzone@belt	H90-C8	130	0.0035	0.012	0.0024	-0.0018	0.0006	0.75	0.56
	H88-C4	134	0.0083	0.029	0.0059	-0.0046	0.0013	0.78	1.44
	O89-C27	153	0.0065	0.028	0.0054	-0.0039	0.0015	0.72	1.22
	H93-N57	158	0.0024	0.008	0.0015	-0.0009	0.0005	0.60	0.28
	O94-H52	184	0.0054	0.022	0.0042	-0.0029	0.0012	0.69	0.91
	C72-H54	225	0.0023	0.007	0.0013	-0.0008	0.0005	0.62	0.25
	H92-N62	240	0.0117	0.049	0.0098	-0.0074	0.0024	0.76	2.32
	C76-H55	230	0.0020	0.007	0.0012	-0.0008	0.0005	0.67	0.25
	H79-C26	206	0.0060	0.018	0.0038	-0.0030	0.0008	0.79	0.94
	H78-N63	220	0.0031	0.011	0.0020	-0.0014	0.0007	0.70	0.44
	H100-H50	213	0.0035	0.011	0.0022	-0.0016	0.0005	0.73	0.50
	H100-H56	233	0.0047	0.014	0.0029	-0.0024	0.0005	0.83	0.75
	C26-C75	219	0.0043	0.013	0.0026	-0.0019	0.0007	0.73	0.60
Homosalate@belt	H83-N64	262	0.0180	0.064	0.0141	-0.0121	0.0020	0.86	3.80
	C74-N70	231	0.0033	0.011	0.0021	-0.0014	0.0007	0.67	0.44
	H78-N69	168	0.0071	0.026	0.0052	-0.0040	0.0012	0.77	1.26
	H78-N58	154	0.0110	0.037	0.0076	-0.0061	0.0015	0.80	1.91
	O84-C1	152	0.0073	0.028	0.0056	-0.0042	0.0013	0.75	1.32
	H101-H45	124	0.0051	0.015	0.0031	-0.0025	0.0006	0.81	0.78
	H103-C10	148	0.0042	0.014	0.0027	-0.0019	0.0007	0.70	0.60
	H107-C21	151	0.0055	0.017	0.0035	-0.0028	0.0007	0.80	0.88
	H106-C30	207	0.0035	0.010	0.0021	-0.0016	0.0005	0.76	0.50
	H111-H53	240	0.0049	0.015	0.0030	-0.0024	0.0006	0.80	0.75
	H111-H54	252	0.0062	0.020	0.0040	-0.0032	0.0008	0.80	1.00
	H110-H55	259	0.0030	0.010	0.0019	-0.0013	0.0006	0.68	0.41
	H107-C27	161	0.0049	0.016	0.0031	-0.0024	0.0007	0.77	0.75
Oxybenzone@belt	O91-N57	157	0.0071	0.029	0.0056	-0.0040	0.0017	0.71	1.26
	H93-N69	144	0.0080	0.026	0.0052	-0.0038	0.0014	0.73	1.19
	H90-N58	130	0.0122	0.042	0.0088	-0.0072	0.0016	0.82	2.26
	H94-C8	126	0.0036	0.012	0.0024	-0.0018	0.0006	0.75	0.56
	O92-C22	146	0.0064	0.027	0.0052	-0.0038	0.0015	0.73	1.19
	H78-C30	178	0.0051	0.016	0.0033	-0.0025	0.0007	0.76	0.78
	H78-C33	199	0.0052	0.017	0.0033	-0.0025	0.0008	0.76	0.78
	H80-H56	217	0.0058	0.019	0.0038	-0.0029	0.0009	0.76	0.91
	C75-H55	222	0.0039	0.012	0.0023	-0.0016	0.0007	0.69	0.50
	C74-H51	214	0.0039	0.012	0.0023	-0.0016	0.0007	0.69	0.50
	H89-N63	207	0.0038	0.013	0.0025	-0.0018	0.0008	0.72	0.56
	H96-N62	227	0.0111	0.047	0.0094	-0.0070	0.0024	0.74	2.20
PABA@belt	O84-C5	114	0.0034	0.027	0.0052	-0.0038	0.0014	0.73	1.19
	O82-C12	135	0.0097	0.038	0.0079	-0.0063	0.0016	0.78	1.98
	H78-N63	179	0.0043	0.014	0.0029	-0.0021	0.0008	0.72	0.66
	H77-N62	199	0.0084	0.028	0.0057	-0.0045	0.0012	0.79	1.41
	H87-N65	198	0.0082	0.028	0.0056	-0.0042	0.0014	0.75	1.32
	N85-N61	187	0.0106	0.039	0.0082	-0.0067	0.0015	0.82	2.10
	H86-N66	171	0.0071	0.024	0.0048	-0.0036	0.0012	0.75	1.13
	H80-N60	145	0.0100	0.034	0.0070	-0.0056	0.0014	0.80	1.76
	H79-N59	123	0.0067	0.023	0.0046	-0.0035	0.0011	0.76	1.10
Sulisobenzone@belt	H72-N22	191	0.0185	0.057	0.0128	-0.0113	0.0015	0.88	3.54
	H79-C34	240	0.0107	0.036	0.0077	-0.0064	0.0012	0.83	2.01
	O90-C18	216	0.0061	0.025	0.0049	-0.0035	0.0014	0.71	1.10
	H98-N70	222	0.0152	0.050	0.0109	-0.0092	0.0017	0.84	2.90
	C85-N57	192	0.0090	0.030	0.0064	-0.0052	0.0012	0.81	1.63
	H100-N57	201	0.0054	0.017	0.0034	-0.0026	0.0008	0.76	0.82
	H87-N59	144	0.0068	0.024	0.0048	-0.0036	0.0012	0.75	1.13
	H87-N68	138	0.0086	0.030	0.0063	-0.0049	0.0014	0.78	1.54
	O89-C7	128	0.0122	0.050	0.0106	-0.0088	0.0018	0.83	2.76
	O93-N68	133	0.0035	0.013	0.0024	-0.0016	0.0008	0.67	0.50
	C84-N58	145	0.0054	0.018	0.0035	-0.0026	0.0009	0.74	0.82

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Table 3 QTAIM parameters for benzophenone@belt, dioxybenzone@belt, homosalate@belt, oxybenzone@belt, PABA@belt, and sulisobenzone@belt.

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