Table 3.

Calculated HOMO and LUMO levels of phospholes.

Compound	HOMO [eV]a	LUMO [eV]a
3	−5.34	−1.25
4	−5.75	−1.74
5	−5.54	−1.78
6	−5.27	−1.79
7b	−8.82	−5.00
9	−5.70	−1.62

^aDFT calculation at the level of B3LYP/LanL2DZ. ^bCation part only.