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The photo-induced ICT of the compounds was supported by the molecular orbital (MO) calculation studies. On the basis of the density functional method at the HF/3-21G level after opti-mizing the structure,14 the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) of 1B-TPA were obtained, as shown in Fig. 7. The calculation results showed that1B-TPAexhibited the complete separation of the HOMO and the LUMO. The majority of the electron distribution of the HOMO was located on the triarylamine moiety; however, the electron distribution of the LUMO was located on the triphenylethylene moiety. The complete localiza-tion of HOMO and LUMO means the HOMO /LUMO transition becomes a typical photo-induced intramolecular charge transfer transition, which is desirable for the efficient energy transfer. |
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