Selected Reactivity Descriptors such as ε_HOMO, ε_LUMO, ΔE_HOMO–LUMO, dipole moment and O–H BDE, at the B3LYP/6-311++g(d,p) level of theory in the gas phase.

Molecule	ε HOMO a	ε LUMO a	ΔEHOMO–LUMOa	Dipole momenta	BDEb	IPb
3	−0.233	−0.148	0.085	3.615	50.05	145.88
4c	−0.244	−0.064	0.180	2.216	55.65	153.01
5a	−0.241	−0.059	0.182	4.621	54.85	155.16
6a	−0.242	−0.069	0.173	4.678	59.98	155.38
6d	−0.247	−0.077	0.170	3.774	59.55	156.72
BHT55	—	—	—	—	70.14	171.90
Ascorbic acid55	—	—	—	—	74.54	196.82
Quercetin56	—	—	—	—	65.80	150.32
Gallic acid57	—	—	—	—	77.10	146.70

^aAll parameters in atomic unit.

^bAll values in kcal mol⁻¹.