【摘 要】
：
Excited state structures and spectroscopic properties of mercury( Ⅱ ) complexes, Hg-TFT( 1 ) and its electronwithdrawing substituents Hg-TFOT ( 2 ), Hg-TFCNT (
【机 构】
：
State Key Laboratory of Theoretical and Computational Chemistry,The College of Chemistry,Institute o
【基金项目】
：
国家重点基础研究发展计划(973计划);东北师范大学校科研和教改项目
论文部分内容阅读
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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