The Substitution Effect on Reaction Enthalpies of Antioxidant Mechanisms of Juglone and Its Derivatives in Gas and Solution Phase: DFT Study

Table 1

Thermodynamic energies in kJ/mol: bond dissociation energies, ionization potential, proton dissociation energies, proton affinities, and electron transfer energies in gas phase and in water at B3LYP/6-31+G(d,p) level.

Molecules		BDE (kJ/mol)		IP (kJ/mol)		PDE (kJ/mol)		PA (kJ/mol)		ETE (kJ/mol)
Denotations	Substituents	Gas	Water	Gas	Water	Gas	Water	Gas	Water	Gas	Water
J1	H	417	400	834	538	899	41	1422	192	312	386
J2	NMe2	370	344	680	422	987	100	1480	194	266	328
J3	NHMe	392	343	721	439	988	82	1448	219	261	302
		380	377			986	108	1439	229	263	330
J4	NH2	372	350	743	452	946	76	1413	184	276	343
		372	377			946	103	1415	221	277	334
J5	OH	380	367	805	510	892	36	1377	163	319	382
		359	348			871	16	1361	151	314	374
J6	OMe	397	387	773	495	940	71	1423	188	297	372
J7	t-bu	409	394	798	519	928	53	1417	200	308	375
J8	C2H5	410	394	806	521	921	50	1423	196	303	397
J9	F	410	393	845	547	881	24	1398	174	434	398
J10	Cl	412	396	834	542	888	31	1395	175	336	399
J11	Br	412	397	827	539	902	35	1394	176	335	376
J12	Phen	405	390	763	500	959	68	1408	192	314	375
J13	C2H3	401	386	786	501	934	63	1408	189	309	405
J14	CHO	420	407	863	565	873	19	1403	179	333	448
J15	COOH	406	398	883	575	840	1	1322	127	401	423
									129
J16	CN	472	477	874	571	864	13	1366	161	371	432
J17	NO2	421	406	884	581	861	7	1358	155	387	414
J18	CF3	428	410	867	567	870	18	1381	171	359	372

to N-H thermodynamic parameter values. -H thermodynamic parameter values. to H-OOC thermochemical parameter values.