Free Radical Scavenging Potency of Dihydroxybenzoic Acids

Table 1

M052X/6-311++G(d,p) calculated parameters of the antioxidant mechanisms for DHBAs in kJ mol⁻¹ in all solvents under investigation.

Compounds		Water					Benzene					Pentylethanoate
		HAT	SET-PT		SPLET		HAT	SET-PT		SPLET		HAT	SET-PT		SPLET
		BDE	IP	PDE	PA	ETE	BDE	IP	PDE	PA	ETE	BDE	IP	PDE	PA	ETE
1			518					673					592
	2-OH	369		32	132	419	377		120	423	370	374		46	262	376
	3-OH	362		25	145	405	366		109	434	356	371		35	273	341
2			550					703					622
	2-OH	408		39	146	442	420		133	452	384	415		58	290	390
	4-OH	401		31	129	452	392		105	401	406	392		35	244	412
3			504					658					577
	2-OH	373		49	153	400	389		147	461	343	383		71	298	349
	5-OH	358		34	153	386	350		108	444	321	350		38	284	331
4			521					674					593
	2-OH	391		51	149	423	403		145	448	371	399		70	286	378
	6-OH	380		39	137	423	381		123	423	374	379		51	264	380
5			532					693					611
	3-OH	361		9	130	411	346		69	401	361	347		1	244	368
	4-OH	364		12	119	425	347		70	383	380	349		3	227	386
6			537					697					613
	3-OH	383		27	144	419	375		93	429	362	374		26	269	371
	5-OH	382		26	143	419	374		92	427	362	374		25	268	371