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

Table 4

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

Electronic transitions	Wavelengths (nm)	𝑓	Main configurations
PFV-alt-PDONV
𝑆0→𝑆1	388.85	1.0066	H→L (85%)
𝑆0→𝑆2	339.28	0.0099	H-1→L (51%)
𝑆0→𝑆3	320.33	0.2709	H→L+1 (37%)
𝑆0→𝑆4	307.31	0.0336	H-2→L (52%)
𝑆0→𝑆5	294.86	0.0045	H→L+2 (68%)
(PFV-alt-PDONV)2
𝑆0→𝑆1	445.16	2.4685	H→L (87%)
𝑆0→𝑆2	398.95	0.0087	H→L+1 (77%)
𝑆0→𝑆3	397.57	0.0474	H-1→L (73%)
𝑆0→𝑆4	368.08	0.0258	H→L+2 (52%)
𝑆0→𝑆5	363.98	0.6254	H-1→L+1 (86%)
(PFV-alt-PDONV)3
𝑆0→𝑆1	464.88	3.8927	H→L (67%)
𝑆0→𝑆2	434.31	0.0639	H-1→L (52%)
𝑆0→𝑆3	421.81	0.2199	H→L+1 (50%)
𝑆0→𝑆4	409.94	0.4292	H-1→L+1 (66%)
𝑆0→𝑆5	399.71	0.0004	H-2→L (50%)
(PFV-alt-PDONV)4
𝑆0→𝑆1	478.62	4.9660	H→L (37%)
𝑆0→𝑆2	454.05	0.2804	H-1→L (32%)
𝑆0→𝑆3	436.32	0.5958	H→L (43%)
𝑆0→𝑆4	432.48	0.2016	H-1→L+1 (47%)
𝑆0→𝑆5	422.51	0.0040	H→L+2 (52%)