科研之友
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摘要
Excited state structures and spectroscopic properties of mercury(II) complexes, Hg-TFF (1) and its electron-withdrawing substituents Hg-TFOT (2) Hg-TFCNT (3), where TFT = diethynylfluorenyl, TFOT = diethynylfluorenone, 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 (S-2) may contribute to the luminescence because of its large S-1-S-2 separation.
