Research Article
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 (
) at B3LYP/6-31G(d).
| Electronic transitions | Wavelengths (nm) | | Main configurations |
| PFV-alt-PDONV | | | | | 388.85 | 1.0066 | (85%) | | 339.28 | 0.0099 | (51%) | | 320.33 | 0.2709 | (37%) | | 307.31 | 0.0336 | (52%) | | 294.86 | 0.0045 | (68%) |
| (PFV-alt-PDONV)2 | | | | | 445.16 | 2.4685 | (87%) | | 398.95 | 0.0087 | (77%) | | 397.57 | 0.0474 | (73%) | | 368.08 | 0.0258 | (52%) | | 363.98 | 0.6254 | (86%) |
| (PFV-alt-PDONV)3 | | | | | 464.88 | 3.8927 | (67%) | | 434.31 | 0.0639 | (52%) | | 421.81 | 0.2199 | (50%) | | 409.94 | 0.4292 | (66%) | | 399.71 | 0.0004 | (50%) |
| (PFV-alt-PDONV)4 | | | | | 478.62 | 4.9660 | (37%) | | 454.05 | 0.2804 | (32%) | | 436.32 | 0.5958 | (43%) | | 432.48 | 0.2016 | (47%) | | 422.51 | 0.0040 | (52%) |
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