Table 5.

Summary of theoretical calculations.^a

Compound	EHOMO	ELUMO	IP	EA	Eg = ELUMO - EHOMO (eV)	μ (D)
4a	−5.499	−1.992	5.5	1.99	3.5	0.698
4b	−5.465	−2.00	5.26	2	3.26	0.970
4e	−5.553	−2.033	5.55	2.0	3.55	0.657
4f	−5.887	−2.356	5.887	2.35	3.53	4.276
4g	−5.055	−1.742	5.178	1.8	3.36	1.669

^aThe DFT calculations were performed on optimized geometries with a DFT/b3lyp/6-31g(d).