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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(S_2) may contribute to the luminescence because of its large S_1-S_2 separation.
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 (S_2) may contribute to the luminescence because of its large S_1-S_2 separation.