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Numbers are only a rough estimate because several conformers can exist. They were obtained for one isomer after geometric optimization using simple force field models
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The terms LE and ICT are used to keep the system as simple as possible. Because the energy of the ICT is tunable, it gains LE emission by an increase of ICT energy. Cation complexation may increase the energy of the ICT.
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0346776136
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Quantum chemical calculations using the ZINDO package showed a twofold increase of two-photon absorption cross section for the model compound trans,trans-1,4-bis-[2-(3′,4′-dimethoxy)phenylethenyl)-2,3,5,6- tetrafluorobenzene (3) in comparison with the corresponding nonfluorinated compound. Therefore, the donor-acceptor substitution pattern significantly enhances two-photon absorption cross section.
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