Table 6: The HOMO and LUMO energies (eV) and interfrontier energy gaps (Δε) of the structures considered.

StructureRB3LYP/6–31G(d)RB3LYP/6–31G(d,p)
HOMOLUMOΔεHOMOLUMOΔε

A1−5.93−2.992.93−5.91−3.002.91
A2−5.99−3.442.55−5.99−3.442.55
A3−6.22−3.312.90−6.21−3.322.90
A4−5.92−3.372.55−5.92−3.382.54
A5−6.15−3.242.91−6.14−3.252.89
A6−6.00−3.442.55−6.00−3.442.55