Table 3. HOMO and LUMO Energies and Band Gap Values of All of the Studied Molecules.

molecules	EHOMO (eV)	ELUMO (eV)	Eg (eV)
DF-R	–5.70	–3.29	2.41
DF-M1	–5.50	–3.88	1.62
DF-M2	–5.48	–3.85	1.63
DF-M3	–5.61	–3.71	1.90
DF-M4	–5.21	–3.22	1.99
DF-M5	–5.47	–3.38	2.09
DF-M6	–5.22	–3.09	2.13