Structural and Antioxidant Properties of Compounds Obtained from Fe²⁺ Chelation by Juglone and Two of Its Derivatives: DFT, QTAIM, and NBO Studies

Table 4

Values of BDE, BDFE, IP, IPFE, PDE, PDFE, PA, PAFE, ETE and ETFE of the compounds studied, all in kJ/mol obtained from B3LYP/6-31G(d)(Fe)U6-31+G(d,p)(E).

	BDE	BDFE	IP	IPFE	PDE	PDFE	PA	PAFE	ETE	ETFE
L1	417	377	834	824	899	864	1422	1386	312	309
1A	608	575	1919	1917	6	−23	1014	910	1041	1038
1B	1001	977	2132	2142	186	154	793	629	1710	1720
1C	233	211	1299	1309	251	222	898	679	897	904
L2	380; 359	341; 323	805	795	892	874	1377; 1361	1366; 1330	319; 314	315; 312
2A	111; 798	74; 765	1967	1967	−539	−574	1150; 1008	1039; 981	414; 1107	407; 1104
2B	271; 358	250; 327	1338	1351	251	218	868; 658	685; 636	928; 1016	937; 1009
2C	1240; 1324	1217; 1301	2255	2273	245	262	1904; 1648	1678; 1625	908; 993	910; 994
L3	421	381	874	863	864	828	1366	1353	371	368
3A	283	250	1833	1979	−233	−410	570	447	1176	1175
3B	248	232	1375	1394	191	157	829	641	953	963
3C	234	211	1308	1319	243	211	881	653	924	930

refers to the parameters related to the O-H substituent present on L₂.