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Theoretical studies of the structures and optical properties of the bifluorene and its derivatives
Author(s) -
Wang JiFen,
Feng JiKang
Publication year - 2007
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.1135
Subject(s) - chemistry , homo/lumo , density functional theory , zindo , time dependent density functional theory , excited state , electron affinity (data page) , ionization energy , ionization , molecule , absorption (acoustics) , conjugated system , computational chemistry , excitation , absorption spectroscopy , blueshift , photochemistry , atomic physics , organic chemistry , optoelectronics , polymer , optics , physics , quantum mechanics , ion , photoluminescence
The ground and excited structures of the molecules are compared basis on the calculated by HF and CIS, respectively. The ionization potentials (IPs), electron affinities (EAs) and HOMO–LUMO gaps (Δ E HOMO–LUMO ) of the oligomers are studied by the density functional theory (DFT) with B3LYP functional while the vertical excitation energies ( E g s) and the maximal absorption wavelength λ abs of oligomers of bifluorene and its derivatives DFE, DFA, DFBT, FDBO, and FSCHD are studied employing the time dependent density functional theory (TD‐DFT) and ZINDO. Compared with BF, the derivatives DFE, DFA, and DFBT are better conjugated, easier to give an electron or a hole, as well as get an electron or a hole. Their HOMO–LUMO gaps are narrower and they have lower vertical excitation energies. The absorption and emission spectra of them are red shifting. However, FDBO and FSCHD are in the other way round. It is important that FDBO and FSCHD are good blue emitters. Copyright © 2007 John Wiley & Sons, Ltd.