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

Table 2

Chemical reactivity indices obtained using the DFT method in gas and methanol mediums.

No.	Medium	η (eV)	χ (eV)	µ (eV)	Io (eV)	A (eV)	ω (eV)
							ω	ω^−	ω^+
1	Gas	2.125	3.835	−3.835	5.960	1.710	3.461	5.644	1.809
	Methanol	2.124	3.932	−3.932	6.056	1.808	3.639	5.871	1.939
2	Gas	2.107	3.789	−3.789	5.897	1.682	3.407	5.565	1.776
	Methanol	2.109	3.915	−3.915	6.024	1.806	3.633	5.854	1.940
3	Gas	2.134	3.758	−3.758	5.891	1.624	3.309	5.455	1.697
	Methanol	2.115	3.967	−3.967	6.081	1.852	3.720	5.968	2.001
4	Gas	2.086	3.710	−3.710	5.796	1.624	3.299	5.415	1.705
	Methanol	2.093	3.956	−3.956	6.049	1.863	3.740	5.979	2.023
No.	Medium	Dipole moment (debye)			Polarizability (au)		Energy (kcal/mol)	EHOMO (eV)	ELUMO (eV)
1	Gas	3.036			187.118104		−598608.14	−5.960	−1.710
	Methanol	4.455			247.343170		−598618.59	−6.056	−1.808
2	Gas	2.862			202.392352		−623276.98	−5.897	−1.682
	Methanol	4.231			264.841735		−623285.97	−6.024	−1.806
3	Gas	10.227			347.615084		−1293394.88	−5.891	−1.624
	Methanol	13.200			440.126098		−1293415.13	−6.081	−1.852
4	Gas	10.069			365.799666		−1365267.47	−5.796	−1.624
	Methanol	13.537			461.553236		−1365289.45	−6.049	−1.863