Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1253259 | Chemical Research in Chinese Universities | 2007 | 4 Pages |
Abstract
Excited state structures and spectroscopic properties of mercury(II) complexes, Hg-TFT(1) and its electron-withdrawing substituents Hg-TFOT (2), Hg-TFCNT (3), where TFT = diethynylfluorenyl, TFOT = diethynyl-fluorenone, and TFCNT = diethynyl-[9-(dicyanomethylene) fluorene], were studied using singlet excitation configuration interaction (CIS) and time-dependent density functional theory(TDDFT) methods. The results of the theoretical calculations indicate that the electron-withdrawing substitutions lead to a significant decrease in the energy gap between the ground state and the first excited states. In the case of Hg-TFCNT, the second singlet excited state (S2) may contribute to the luminescence because of its large S1-S2 separation.
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Physical Sciences and Engineering
Chemistry
Chemistry (General)
Authors
LIAO Yi, SHI Li-li, FENG Ji-kang, YANG Li, REN Ai-min,