Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials

Table 2

The HOMO-LUMO gaps (▵_𝐻−𝐿) by B3LYP and the lowest excitation energies (𝐸_𝑔) by TDDFT of PFV-alt-PDONV and PFV-alt-PDIH-PPV (𝑛=1-4).

Oligomer	Δ𝐻−𝐿(eV)	TDDFT
		𝐸𝑔(eV)	Wavelength (nm)
(PFV-alt-PDONV)𝑛
𝑛=1	3.53	3.19	388.85
𝑛=2	3.16	2.79	445.16
𝑛=3	3.04	2.67	464.88
𝑛=4	2.94	2.59	478.62
𝑛=∞	2.77	2.40	516.88
Exp. [31]		2.56	484.57
(PFV-alt-PDIH-PPV)𝑛
𝑛=1	3.30	3.08	402.78
𝑛=2	2.79	2.49	498.24
𝑛=3	2.62	2.29	540.35
𝑛=4	2.56	2.23	556.89
𝑛=∞	2.30	1.92	646.09
Exp. [32]		2.10	592.00