Table 3 QTAIM topological parameters for the GrO/PPy/ZnO/COOH composite.

From: On the analyses of graphene oxide/polypyrrole/zinc oxide nanocomposites

CP	Bond	ρ(r)	G(r)	V(r)	H(r)	∇²ρ	ε	Interaction Type
84	H25–C20	0.2640	0.0455	-0.3008	-0.2553	-0.8392	0.0201	Covalent
85	H83–O82	0.3192	0.0586	-0.4776	-0.4190	-1.4415	0.0181	Covalent
86	H26–C21	0.2685	0.0420	-0.3055	-0.2635	-0.8860	0.0336	Covalent
87	C20–C21	0.2898	0.1050	-0.3976	-0.2926	-0.7504	0.2329	Covalent
88	O82–C19	0.0045	0.0028	-0.0021	0.0008	0.0144	3.6595	Van der Waals
89	C20–C19	0.2688	0.0885	-0.3394	-0.2509	-0.6498	0.1568	Covalent
90	O82–C77	0.2681	0.1959	-0.5051	-0.3092	-0.4534	0.0323	Covalent
91	H79–C76	0.2570	0.0465	-0.2875	-0.2409	-0.7777	0.0149	Covalent
92	H38–C32	0.2645	0.0432	-0.2991	-0.2559	-0.8511	0.0157	Covalent
93	H27–C28	0.2638	0.0440	-0.2968	-0.2528	-0.8354	0.0075	Covalent
94	C21–N22	0.2747	0.2015	-0.5205	-0.3190	-0.4702	0.1349	Covalent
95	H24–C19	0.2639	0.0458	-0.3007	-0.2549	-0.8365	0.0226	Covalent
97	C77–O81	0.3647	0.4139	-0.9589	-0.5450	-0.5244	0.0356	Covalent
98	H75–C74	0.2657	0.0417	-0.2956	-0.2539	-0.8491	0.0197	Covalent
99	C77–C74	0.2361	0.0657	-0.2531	-0.1874	-0.4871	0.0612	Covalent
100	C76–C74	0.2171	0.0571	-0.2154	-0.1582	-0.4045	0.0206	Covalent
101	O65–H66	0.3286	0.0640	-0.4955	-0.4315	-1.4700	0.0218	Covalent
102	C76–H80	0.2556	0.0480	-0.2863	-0.2382	-0.7608	0.0157	Covalent
103	C76–H78	0.2561	0.0475	-0.2864	-0.2388	-0.7653	0.0159	Covalent
104	C32–C37	0.3027	0.1131	-0.4325	-0.3194	-0.8250	0.2218	Covalent
105	C19–C18	0.2875	0.1047	-0.3925	-0.2878	-0.7326	0.2364	Covalent
106	C32–C29	0.2747	0.0848	-0.3452	-0.2604	-0.7023	0.1212	Covalent
107	O65–C37	0.2498	0.1936	-0.4807	-0.2871	-0.3740	0.0128	Covalent
108	C28–C29	0.2912	0.0988	-0.3919	-0.2931	-0.7772	0.1668	Covalent
109	O81–H34	0.0070	0.0060	-0.0039	0.0021	0.0323	0.0511	Weak hydrogen bond
110	C28–C30	0.2773	0.0868	-0.3521	-0.2653	-0.7142	0.1134	Covalent
111	H34–C30	0.2670	0.0404	-0.3000	-0.2596	-0.8770	0.0015	Covalent
113	N22–C18	0.2728	0.1835	-0.4897	-0.3062	-0.4907	0.1728	Covalent
114	C74–N72	0.2389	0.0966	-0.3015	-0.2049	-0.4334	0.0618	Covalent
115	N22–H23	0.3091	0.0402	-0.4350	-0.3948	-1.4185	0.0301	Covalent
116	H66–H51	0.0128	0.0112	-0.0089	0.0023	0.0542	0.5542	van der Waals
118	C29–C31	0.2536	0.0694	-0.2859	-0.2166	-0.5888	0.0568	Covalent
120	C37–C40	0.2618	0.0767	-0.3104	-0.2337	-0.6280	0.1094	Covalent
122	H23–O64	0.0213	0.0202	-0.0182	0.0019	0.0884	0.0519	Strong hydrogen bond
125	C30–C33	0.2924	0.0986	-0.3935	-0.2949	-0.7853	0.1591	Covalent
126	C18–C4	0.2588	0.0696	-0.2976	-0.2280	-0.6339	0.1025	Covalent
127	O81–H44	0.0062	0.0052	-0.0033	0.0018	0.0281	0.0983	Weak hydrogen bond
128	O64–C31	0.1863	0.1181	-0.2519	-0.1338	-0.0631	0.2769	Covalent
130	N72–H6	0.0389	0.0295	-0.0329	-0.0034	0.1044	0.0086	Strong hydrogen Bond
131	N72–H73	0.3101	0.0491	-0.4351	-0.3860	-1.3476	0.0418	Covalent
132	N72–H71	0.3111	0.0494	-0.4368	-0.3874	-1.3518	0.0414	Covalent
133	C40–C45	0.2768	0.0875	-0.3521	-0.2646	-0.7084	0.1235	Covalent
134	C31–C35	0.2547	0.0693	-0.2873	-0.2181	-0.5951	0.0596	Covalent
135	C40–C35	0.2838	0.0927	-0.3697	-0.2770	-0.7374	0.1614	Covalent
136	H51–C45	0.2614	0.0472	-0.2955	-0.2483	-0.8048	0.0068	Covalent
137	O64–C36	0.1789	0.1162	-0.2386	-0.1224	-0.0250	0.3273	Covalent
138	C31–C36	0.2174	0.0685	-0.2325	-0.1640	-0.3821	0.0662	Covalent
139	H6–N5	0.2881	0.0427	-0.4026	-0.3599	-1.2687	0.0282	Covalent
141	C33–C36	0.2565	0.0722	-0.2950	-0.2228	-0.6026	0.0615	Covalent
142	C4–N5	0.2677	0.1687	-0.4600	-0.2913	-0.4905	0.1320	Covalent
143	C33–C39	0.2728	0.0830	-0.3390	-0.2560	-0.6920	0.1014	Covalent
144	H44–C39	0.2665	0.0415	-0.3000	-0.2586	-0.8684	0.0027	Covalent
145	C4–C3	0.2924	0.1079	-0.4053	-0.2974	-0.7580	0.2410	Covalent
146	C4–C43	0.0029	0.0016	-0.0010	0.0006	0.0086	3.3023	Van der Waals
147	H71–C11	0.0048	0.0031	-0.0020	0.0011	0.0170	0.4124	Van der Waals
149	C45–C50	0.2968	0.1027	-0.4077	-0.3050	-0.8090	0.1665	Covalent
151	C35–C41	0.2782	0.0881	-0.3536	-0.2654	-0.7091	0.1432	Covalent
153	H8–C3	0.2657	0.0436	-0.3024	-0.2588	-0.8606	0.0184	Covalent
155	C36–C42	0.2591	0.0717	-0.2982	-0.2265	-0.6195	0.0590	Covalent
157	N5–C1	0.2869	0.1916	-0.5222	-0.3306	-0.5558	0.1245	Covalent
158	C39–C43	0.3001	0.1057	-0.4174	-0.3117	-0.8240	0.1836	Covalent
159	C3–C2	0.2627	0.0839	-0.3228	-0.2389	-0.6201	0.1386	Covalent
161	H17–C11	0.2622	0.0465	-0.2983	-0.2518	-0.8210	0.0220	Covalent
162	C50–H55	0.2736	0.0401	-0.3142	-0.2741	-0.9363	0.0046	Covalent
163	C50–C47	0.2749	0.0855	-0.3460	-0.2604	-0.6996	0.1085	Covalent
164	C41–C47	0.2697	0.0822	-0.3307	-0.2486	-0.6655	0.1241	Covalent
165	C1–C2	0.2752	0.0951	-0.3580	-0.2628	-0.6707	0.1964	Covalent
166	C41–C46	0.2626	0.0763	-0.3118	-0.2354	-0.6363	0.0958	Covalent
167	C42–C46	0.2828	0.0910	-0.3656	-0.2745	-0.7340	0.1478	Covalent
168	C1–C12	0.2603	0.0728	-0.3047	-0.2318	-0.6360	0.1040	Covalent
169	C42–C48	0.2828	0.0920	-0.3672	-0.2751	-0.7324	0.1554	Covalent
170	C43–C48	0.2665	0.0794	-0.3234	-0.2441	-0.6589	0.0918	Covalent
171	C43–H49	0.2650	0.0448	-0.3002	-0.2554	-0.8424	0.0087	Covalent
172	C11–C12	0.2851	0.1038	-0.3879	-0.2840	-0.7207	0.2258	Covalent
173	C2–H7	0.2563	0.0480	-0.2904	-0.2425	-0.7780	0.0403	Covalent
174	H55–O62	0.0230	0.0240	-0.0210	0.0030	0.1082	0.0362	Strong hydrogen Bond
175	C11–C10	0.2693	0.0893	-0.3414	-0.2521	-0.6513	0.1637	Covalent
176	C47–C53	0.2617	0.0771	-0.3117	-0.2346	-0.6299	0.1160	Covalent
179	C46–C52	0.2758	0.0844	-0.3446	-0.2603	-0.7036	0.1155	Covalent
181	C12–N13	0.2753	0.1520	-0.4374	-0.2854	-0.5339	0.1692	Covalent
183	C2–Zn70	0.0330	0.0235	-0.0323	-0.0088	0.0676	0.1786	Coordinate Covalent
184	C48–C54	0.2691	0.0806	-0.3263	-0.2457	-0.6606	0.1215	Covalent
186	C10–H16	0.2635	0.0455	-0.2996	-0.2541	-0.8346	0.0192	Covalent
187	C53–C56	0.2953	0.1011	-0.4016	-0.3006	-0.7981	0.1736	Covalent
188	C10–C9	0.2858	0.1016	-0.3854	-0.2838	-0.7289	0.2244	Covalent
189	N13–Zn70	0.0873	0.0967	-0.1177	-0.0210	0.4148	0.0788	Coordinate Covalent
190	C53–C60	0.2467	0.0733	-0.2814	-0.2081	-0.5395	0.0882	Covalent
191	C52–C56	0.2803	0.0854	-0.3550	-0.2696	-0.7367	0.0955	Covalent
192	C52–C57	0.2776	0.0873	-0.3529	-0.2657	-0.7136	0.1300	Covalent
193	C54–O67	0.2746	0.2123	-0.5413	-0.3291	-0.4673	0.0264	Covalent
194	C54–C57	0.2943	0.1015	-0.3991	-0.2975	-0.7840	0.1932	Covalent
195	N13–C9	0.2790	0.1796	-0.4917	-0.3121	-0.5302	0.1400	Covalent
196	O62–C60	0.2579	0.1766	-0.4615	-0.2849	-0.4333	0.0023	Covalent
197	O62–H63	0.3202	0.0606	-0.4801	-0.4195	-1.4353	0.0196	Covalent
198	Zn70–O67	0.0798	0.1053	-0.1187	-0.0134	0.4807	0.0506	Coordinate Covalent
199	C60–O61	0.3627	0.3881	-0.9235	-0.5354	-0.5893	0.0527	Covalent
200	C56–H58	0.2686	0.0400	-0.3029	-0.2630	-0.8918	0.0016	Covalent
201	Zn70–O69	0.0539	0.0679	-0.0764	-0.0085	0.2938	0.0765	Coordinate Covalent
202	C9–H15	0.2660	0.0441	-0.3019	-0.2578	-0.8549	0.0330	Covalent
203	C57–H59	0.2627	0.0454	-0.2970	-0.2516	-0.8251	0.0166	Covalent
205	O67–H68	0.0258	0.0266	-0.0236	0.0030	0.1184	0.5860	Strong hydrogen Bond
206	O69–H68	0.3072	0.0567	-0.4635	-0.4069	-1.4008	0.0209	Covalent
207	O69–H14	0.3270	0.0600	-0.4934	-0.4333	-1.4933	0.0205	Covalent

The table lists the bond critical point (BCP) indices, bond types, electron density ρ(r), kinetic energy density G(r), potential energy density V(r), total energy density H(r), laplacian of electron density ∇²ρ(r), and ellipticity (ε). Interaction types are classified according to QTAIM criteria into covalent, coordination, hydrogen-bond, Van der waals, and weak covalent interactions.

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Table 3 QTAIM topological parameters for the GrO/PPy/ZnO/COOH composite.

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