Free Radical Scavenging Potency of Dihydroxybenzoic Acids

Table 2

B3LYP-D2/6-311++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			462					643					559
	2-OH	348		37	135	364	356		102	401	344	352		44	257	346
	3-OH	341		30	147	345	345		91	426	309	341		34	278	314
2			492					670					586
	2-OH	386		45	151	386	397		116	431	355	392		58	286	358
	4-OH	376		35	131	396	367		87	380	377	367		33	239	379
3			448					627					542
	2-OH	352		56	157	346	367		130	438	319	362		71	293	320
	5-OH	337		40	155	333	330		92	420	299	329		39	276	304
4			461					646					562
	2-OH	367		56	148	370	382		126	427	345	378		68	281	348
	6-OH	356		46	137	370	363		106	405	348	360		50	261	350
5			474					660					575
	3-OH	339		16	132	358	325		54	378	337	325		2	237	340
	4-OH	341		18	120	371	325		54	359	355	326		3	221	357
6			480					665					577
	3-OH	361		32	147	365	353		79	407	336	353		27	263	341
	5-OH	360		31	146	365	352		77	406	336	352		26	263	341