Antioxidant of Trans-Resveratrol: A Comparison between OH and CH Groups Based on Thermodynamic Views

Table 3

The enthalpies at 298K for radicals of RSV at B3LYP/6-311++G(d, p) level of theory (in kcal/mol).

No	BDE				IP				PDE				PA				ETE
	Gas	Acetone	Methanol	Water	Gas	Acetone	Methanol	Water	Gas	Acetone	Methanol	Water	Gas	Acetone	Methanol	Water	Gas	Acetone	Water	Methanol
4-OH	77.9	76.3	75.7	74.4	161.7	100.4	107.1	102.0	232.1	7.7	15.9	19.6	334.2	37.2	43.3	46.2	59.6	70.9	75.4	79.7
11(13)-OH	82.6	82.4	81.8	81.2					236.8	13.7	22.0	26.3	340.6	39.1	45.7	48.5	57.9	75.1	79.8	83.4
2(6)-CH	110.4	110.6	110.6	110.0					264.7	41.9	50.7	55.2	389.8	87.4	92.7	95.9	36.5	54.9	61.3	65.2
3(5)-CH	112.6	112.3	112.3	111.7					266.9	43.6	52.5	56.8	389.1	83.8	90.3	92.9	39.5	60.2	66.0	69.3
7-CH	100.0	100.4	99.9	99.3					254.3	31.8	40.0	44.4	383.5	84.7	90.7	93.4	32.5	47.5	53.0	56.5
8-CH	100.6	101.1	100.5	99.9					254.9	32.4	40.7	45.1	380.3	82.9	88.9	91.7	36.2	50.0	55.4	58.9
10(14)-CH	113.2	112.3	112.3	111.8					267.5	43.7	52.5	56.9	389.1	85.7	91.6	94.1	40.1	58.4	64.8	68.1
12-CH	112.7	113.8	113.3	112.7					266.9	45.2	53.5	57.9	369.5	73.0	79.2	82.1	59.1	72.6	77.8	81.4