低聚炔基芴衍生物电子光谱的理论研究  

Theoretical study on electronic spectrum property for oligomeric alkynyl fluorene

作　　者：张新友[1] 廖奕[2] 王小兰[1] 

机构地区：[1]白城师范学院化学系,吉林白城130000 [2]东北师范大学化学学院,吉林长春130024

出　　处：《东北师大学报（自然科学版）》2005年第1期72-75,共4页Journal of Northeast Normal University(Natural Science Edition)

基　　金：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

摘　　要：　运用密度泛函(DFT)B3LYP方法、从头算单激发组态相互作用(CIS)方法分别优化了炔基取代芴的单体和三聚体的基态及最低激发单重态几何结构.系统分析了分子结构、前线分子轨道特征以探索电子跃迁机理.应用含时密度泛函理论(TD-DFT)计算了分子的电子光谱,得到三聚芴炔的最大吸收及发射光谱分别为417和447nm,与实验结果接近.同时探讨了单体和低聚体系不同的发光特征,指出炔基芴的低聚体系是良好的蓝光材料.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.

关 键 词：炔基芴衍生物 电子光谱 TD—DFT 

分 类 号：O641[理学—物理化学]