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Luminescent Properties of Mercury-taining Diethynylfluorene Derivatives
- Source :
- Chemical Research in Chinese Universities. 23:92-95
- Publication Year :
- 2007
- Publisher :
- Elsevier BV, 2007.
-
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 (S 2 ) may contribute to the luminescence because of its large S 1 - S 2 separation.
Details
- ISSN :
- 10059040
- Volume :
- 23
- Database :
- OpenAIRE
- Journal :
- Chemical Research in Chinese Universities
- Accession number :
- edsair.doi...........25562dee75f497d0250108880fb67139