Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity

Table 4

Topological characteristics at the BCPs of the O-M and O-H bonds of the chelates.

	Juglone						Deprotonated juglone
	Gas			Water			Gas		Water
	O1-H	O1-M	O2-M	O1-H	O1-M	O2-M	O1-M	O2-M	O1-M	O2-M
Mg(II)
ρ(r)	0.348	0.046	0.064	0.351	0.031	0.044	0.068	0.062	0.049	0.044
∇^2ρ(r)	−2.124	0.369	0.571	−2.156	0.224	0.357	0.611	0.538	0.398	0.350
−(r)/v(r)	0.093	1.226	1.184	0.092	1.240	1.248	1.165	1.182	1.220	1.232
Ca(II)
ρ(r)	0.354	0.032	0.051	0.356	0.015	0.027	0.056	0.050	0.035	0.030
∇^2ρ(r)	−2.096	0.171	0.324	−2.131	0.077	0.147	0.356	0.302	0.202	0.164
−(r)/v(r)	0.101	1.147	1.120	0.099	1.192	1.198	1.086	1.107	1.146	1.167
Fe(II)
ρ(r)	0.344	0.083	0.111	0.350	0.053	0.086	0.137	0.099	0.102	0.083
∇^2ρ(r)	−2.112	0.452	0.684	−2.162	0.256	0.497	0.799	0.594	0.582	0.489
−(r)/v(r)	0.091	0.968	0.950	0.091	0.953	0.974	0.908	0.957	0.951	0.973
Co(II)
ρ(r)	0.344	0.087	0.101	0.348	0.069	0.089	0.134	0.096	0.109	0.080
∇^2ρ(r)	−2.124	0.551	0.635	−2.174	0.345	0.508	0.870	0.606	0.642	0.485
−(r)/v(r)	0.089	0.959	0.940	0.089	0.913	0.934	0.916	0.942	0.925	0.945
Ni(II)
ρ(r)	0.344	0.090	0.113	0.348	0.075	0.094	0.136	0.106	0.115	0.940
∇^2ρ(r)	−2.127	0.473	0.651	−2.173	0.322	0.527	0.824	0.607	0.592	0.519
-(r)/v(r)	0.088	0.875	0.891	0.088	0.842	0.897	0.879	0.892	0.862	0.892
Cu(II)
ρ(r)	0.349	0.063	0.096	0.343	0.089	0.119	0.095	0.089	0.126	0.116
∇^2ρ(r)	−2.134	0.269	0.450	−2.176	0.405	0.550	0.429	0.399	0.585	0.546
−(r)/v(r)	0.093	0.831	0.817	0.085	0.824	0.817	0.809	0.811	0.812	0.820
Cu(I)
ρ(r)	0.357	0.062	0.095	0.354	0.057	0.088	0.105	0.098	0.096	0.092
∇^2ρ(r)	−2.126	0.274	0.455	−2.155	0.253	0.421	0.506	0.465	0.451	0.429
−(r)/v(r)	0.100	0.839	0.821	0.095	0.853	0.821	0.816	0.814	0.813	0.814
Zn(II)
ρ(r)	0.343	0.094	0.122	0.350	0.058	0.085	0.130	0.119	0.101	0.091
∇^2ρ(r)	−2.132	0.387	0.517	−2.167	0.247	0.343	0.564	0.501	0.411	0.366
−(r)/v(r)	0.089	0.787	0.774	0.137	0.854	0.791	0.774	0.772	0.777	0.783