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

Table 5

Electronic transition data obtained by TDDFT method for PFV-alt-PDIH-PPV (𝑛=1-4) at B3LYP/6-31G(d).

Electronic transitions	Wavelengths (nm)	𝑓	Main configurations
PFV-alt-PDIH-PPV
𝑆0→𝑆1	402.78	1.3722	H→L (80%)
𝑆0→𝑆2	341.10	0.2476	H-1→L (85%)
𝑆0→𝑆3	313.14	0.0576	H→L+1 (62%)
𝑆0→𝑆4	301.95	0.0012	H→L+2 (72%)
𝑆0→𝑆5	282.01	0.0228	H-2→L (29%)
(PFV-alt-PDIH-PPV)2
𝑆0→𝑆1	498.24	3.3091	H→L(86%)
𝑆0→𝑆2	430.94	0.0006	H-1→L (66%)
𝑆0→𝑆3	408.82	0.0044	H→L+1 (57%)
𝑆0→𝑆4	376.04	0.5267	H-1→L+1 (84%)
𝑆0→𝑆5	369.20	0.0039	H-2→L (68%)
(PFV-alt-PDIH-PPV)3
𝑆0→𝑆1	540.35	4.9913	H→L (86%)
𝑆0→𝑆2	470.79	0.0004	H-1→L (81%)
𝑆0→𝑆3	466.44	0.0077	H→L+1 (76%)
𝑆0→𝑆4	433.73	0.0671	H-2→L (70%)
𝑆0→𝑆5	431.29	0.9033	H-1→L+1 (75%)
(PFV-alt-PDIH-PPV)4
𝑆0→𝑆1	556.89	6.7096	H→L (81%)
𝑆0→𝑆2	502.80	0.0003	H-1→L (48%)
𝑆0→𝑆3	486.97	0.0003	H→L+1 (53%)
𝑆0→𝑆4	463.66	1.2450	H-1→L+1 (80%)
𝑆0→𝑆5	459.86	0.0007	H-2→L (68%)