Table 5.

The parameters of DFT of the FSG6-2, FSG6-4, and FSG6-6 molecules.

Parameters	FSG6-2	FSG6-4	FSG6-6
EHOMO (eV)	−7.29	−7.14	−7.09
ELUMO (eV)	−1.81	−1.92	−2.05
ΔE = ELUMO − EHOMO (eV)	5.48	5.22	5.04
Electronegativity (χ)	4.55	4.53	4.57
Global hardness (η)	2.74	2.61	2.52
Global softness (σ)	0.36	0.38	0.40
The number of electrons transferred (ΔN)	0.45	0.47	0.48
∆Eback-donation	−0.69	−0.65	−0.63
Dipole moments (µ) Debye	8.31	12.49	15.48
Molecular surface area, Å2	677.41	709.96	757.18