Luminescent Properties of Mercury-taining Diethynylfluorene Derivatives |
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| Authors: | LIAO Yi SHI Li-li FENG Ji-kang YANG Li REN Ai-min |
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| Institution: | 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;2. The College of Chemistry, Jilin University, Changchun 130021, P. R. China;3. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China |
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| Abstract: | Excited state structures and spectroscopic properties of mercury( Ⅱ ) complexes, Hg-TFT( 1 ) and its electronwithdrawing substituents Hg-TFOT ( 2 ), Hg-TFCNT ( 3 ), where TFF = diethynylfluorenyl, TFOT= diethynylfluorenone, and TFCNT= diethynyl- 9-(dicyanomethylene) fluorene ], were studied using singlet excitation configuration interaction(CIS) and time-dependent density functional theory(TDDFF) 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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| Keywords: | TD-DFT CIS Luminescence |
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