氟取代三(8-羟基喹啉)铝衍生物电子结构、电子光谱的量子化学研究:实现蓝色发光的途径  

Quantum Chemical Investigation for Electronic Structure and Spectrum of F-substituted Alq_3 Derivatives:An Approach to Blue Luminescence of Alq_3 Derivatives

作　　者：刘晓冬[1] 任爱民[1] 封继康[1] 杨丽[1] 许海[2] 施敏敏[3] 孙家锺[1] 

机构地区：[1]吉林大学理论化学研究所理论化学计算国家重点实验室 [2]吉林大学化学学院 [3]浙江大学高分子科学与工程学系硅材料国家重点实验室,杭州310027

出　　处：《高等学校化学学报》2006年第11期2156-2159,共4页Chemical Journal of Chinese Universities

基　　金：国家重点基础研究发展规划(批准号:2002CB613406);国家自然科学基金(批准号:90101026)资助

摘　　要：采用Gaussian 03程序包和密度泛函理论(DFT)B3LYP/6-31G方法,研究了三(8羟-基喹啉)铝(A lq3)的3种氟代衍生物的电子结构与电子光谱,讨论了氟原子在不同位置取代对A lq3的前线轨道、HOMO-LUMO能隙以及电子光谱的影响,发现氟取代使A lq3的前线轨道能级降低,在6位碳上氟代的A lq3的HOMO-LUMO能隙变大,吸收和发射光谱发生蓝移,而在5和7位碳上氟代的A lq3能隙变小,吸收和发射光谱发生红移.理论模拟结果与实验事实基本吻合,证明在A lq3分子的合适位置进行化学修饰可实现蓝色发光.The ground state and electronic spectra in F-substituted Alq3 derivatives [ q = 8-hydroxyquinoline], an important electroluminescent material, are studied by using density functional theory （DFT） B3LYP/6-31 G in programme Gaussian 03. The effect of substituted position in Alq3 on their energies, HOMO- LUMO gap and the electronic spectrum are discussed. It is found that F-substitutions in Alq3 resulted in the decrease of both HOMO and LUMO energies, and the degree of such decrease in energy of HOMO and LUMO levels is dependent on the F-substituted position. Significantly, the HOMO-LUMO bandgap of 6-FAlq3 is found to be increased, as a result, its absorption and emission spectra are greatly blue-shifted. The results obtained from the theoretical investigation was in agreement with the experimental ones, providing an approach to obtain the important blue luminescence Alq3 derivatives.

关 键 词：三(8-羟基喹啉)铝 氟代作用 基态构型 分子轨道分析 能级调控 电子光谱 

分 类 号：O641[理学—物理化学]