B(C_2H_5)_2q及其衍生物电子光谱性质的密度泛函理论研究  

DFT Study on Electronic Spectrum Property for B(C_2H_5)_2q and Its Derivatives

作　　者：谭克[1] 滕云雷[2] 阚玉和[2] 杨双阳[2] 

机构地区：[1]长春大学环境生态与工程学院,长春130012 [2]东北师范大学化学学院功能材料化学研究所,长春130024

出　　处：《高等学校化学学报》2005年第7期1284-1286,M006,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20243003)资助

摘　　要：采用密度泛函理论(DFT)B 3LYP、ab in itio HF和单激发组态相互作用(C IS)等方法分别优化了有机配合物B(C2H5)2q及其衍生物的基态及最低激发单重态几何结构.用含时密度泛函理论(TD-DFT)对B(C2H5)2q及其衍生物的电子光谱进行了研究.发现该类物质是配体发光配合物,其发光源于8-羟基喹啉配体内π*→π的电子跃迁.结果表明,在8-羟基喹啉配体上进行修饰,可有效地影响配合物前线分子轨道分布,达到调整发光波段的目的.The molecular structures of the ground state and the first singlet excited state for B(C_2H_5)_2q and its derivatives were optimized with the DFT B3LYP method and ab initio 'configuration interaction with single excitations' (CIS) method respectively. Time Depended Density Function Theory (TD-DFT) B3LYP was employed to investigate electronic spectrum properties of B(C_2H_5)_2q and its derivatives. It was found that the luminescence originates from the π→π~* electronic transition among the ligand of 8-hydroxyquinoline. Ornament on the ligand of 8-hydroxyquinoline can affect the distribution of the frontier molecular orbitals and tune the bands of luminescence.

关 键 词：B(C2H5)2q 8-羟基喹啉 TD—DFT 吸收光谱 发射光谱 

分 类 号：O641[理学—物理化学]