Table 3.

The HOMO Energy (E_HOMO), LUMO Energy (E_LUMO), HOMO–LUMO Energy Gap (ΔE_H-L) in eV, electronegativity (χ), global hardness (η), softness (δ) and electrophilicity (ω) at B3LYP/6-31G* Level of Theory

Molecules	EHOMO	ELUMO	ΔEH-L	χ	η	δ	ω
3a	−5.74	−2.46	3.29	4.10	1.64	0.61	5.11
3b	−5.64	−2.39	3.25	4.02	1.63	0.61	4.96
3c	−5.90	−2.68	3.22	4.29	1.61	0.62	5.72
5a	−5.68	−2.50	3.18	4.09	1.59	0.63	5.26
5b	−5.58	−2.43	3.15	4.01	1.57	0.64	5.10
5c	−5.84	−2.73	3.11	4.28	1.56	0.64	5.89
7a	−5.77	−1.99	3.79	3.88	1.89	0.53	3.97
7b	−5.69	−1.99	3.71	3.84	1.85	0.54	3.98
7c	−5.91	−2.08	3.83	3.99	1.91	0.52	4.16