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

Table 5

Gas and aqueous phases values of the antioxidant activity descriptors of the chelates studied, calculated at DFT/B3LYP/6-31+G(d,p) level.

Media	Mol.	BDE; (kJ/mol)	BDFE; (kJ/mol)	IP; (eV)	IPFE; (eV)	PDE; (kJ/mol)	PDFE; (kJ/mol)	PA; (kJ/mol)	PAFE; (kJ/mol)	ETE; (kJ/mol)	ETFE; (kJ/mol)
Gas	J	417.1	377.3	8.64	8.54	899.2	865.2	1422.0	1386.1	312.7	302.2
	Mg(II)	290.0	256.8	16.44	16.34	20.7	−9.1	473.5	444.4	1133.1	1122.8
	Ca(II)	297.0	263.7	15.30	15.13	137.4	113.9	562.8	533.9	1050.8	1040.3
	Fe(II)	274.3	242.4	16.27	16.19	20.6	−8.7	414.5	386.6	1176.5	1167.3
	Co(II)	262.8	231.7	16.23	16.13	12.8	−14.1	408.6	380.4	1169.8	1161.8
	Ni(II)	290.4	261.3	16.77	16.72	−11.0	−40.8	400.7	375.4	1206.4	1197.3
	Cu(II)	299.7	268.3	16.48	16.35	25.6	2.7	411.4	381.1	1203.9	1198.7
	Cu(I)	324.6	291.4	12.74	12.66	411.4	381.0	894.1	867.4	746.1	735.5
	Zn(II)	286.2	253.6	16.49	16.39	11.6	−17.6	422.5	393.6	1180.3	1170.5
Water	J	400.4	360.2	5.57	4.99	41.6	−42.6	192.2	109	386.2	330.0
	Mg(II)	346.4	314.7	6.38	5.82	−89.2	−168.6	33.4	−45.1	493.3	438.4
	Ca(II)	355.5	319.2	5.82	5.28	−27.2	−110.7	82.3	7.3	452.5	391.5
	Fe(II)	324.8	291.8	6.42	5.85	−115.2	−193.8	7.1	−73.3	497.0	443.7
	Co(II)	346.9	313.8	6.68	6.10	−118.6	−195.7	26.4	−54.2	499.8	446.7
	Ni(II)	363.1	328.8	6.86	6.33	−118.7	−203.2	−8.8	−90.0	552.1	497.4
	Cu(II)	312.1	276.2	6.92	6.41	−174.9	−262.6	−67.3	−147.8	559.7	503.6
	Cu(I)	315.8	279.5	5.83	5.25	−67.3	−147.8	65.5	−20.5	429.6	379.4
	Zn(II)	343.8	306.5	6.39	5.80	−93.5	−174.8	15.6	−66.3	507.5	451.5