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《Journal of Northeast Normal University (Natural Science Edition)》 2005-01
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Theoretical study on electronic spectrum property for oligomeric alkynyl fluorene

ZHANG Xin-you~1,LIAO Yi~2,WANG Xiao-lan~1 (1.Department of Chemistry,Baicheng Normal Institute,Baicheng 130000,China; 2.Faculty of Chemistry,Northeast Normal University,Changchun 130024,China)  
The molecular structures of the ground state and the first singlet excited state for oligomeric alkynyl fluorene and it's monomer were optimized with the DFT B3LYP method and ab initio "configuration interaction with single excitations" (CIS) method respectively. The frontier molecular orbital characteristics and energy levels of model systems have been analyzed systematically in order to study the electronic transition mechanism. Electronic spectrum properties of complexes have been investigated with time-dependent density functional theory (TD-DFT). The maximun absorption and emission spectrum of mono-alkynyl fluorine is obtained at 313 and 341 nm, which is in excellent agreement with the experimental values. The theoretical results reveal different luminescent characteristics between monomer and oligomer and suggest that oligomeric alkynyl fluorene should be good blue-light material.
【Fund】: 国家自然科学基金资助项目(20243003);; 东北师范大学校内青年基金资助项目
【CateGory Index】: O631
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