Isoflavones and Isoflavone Glycosides: Structural-Electronic Properties and Antioxidant Relations—A Case of DFT Study

Table 3

Gas phase reaction enthalpies at 298 K for radicals of the studied compounds at B3LYP/6-311G(d) level of theory (in kcal/mol).

Compounds	HAT BDE	IP	PDE	SET-PT (IP + PDE)	PA	ETE	SPLET (PA + ETE)
1		168.30
5-OH	94.26		241.66	409.96	347.07	62.89	409.96
7-OH	83.84		231.36	399.66	329.68	70.02	399.70
4′-OH	77.09		224.49	392.79	337.90	55.89	393.79
2		165.79
5-OH	94.26		244.19	409.98	347.40	62.57	409.97
7-OH	83.76		233.68	399.47	330.00	69.62	399.62
3		164.76
5-OH	94.14		245.09	409.85	348.02	61.83	409.85
4′-OH	76.89		227.84	392.60	338.11	54.49	392.60
4		157.17
5-OH	85.11		243.72	400.89	345.63	55.19	400.82
4′-OH	76.85		235.42	392.69	338.22	54.29	392.51