噁二唑对称衍生物电子光谱的理论研究  

THEORETICAL STUDIES ON THE ELECTRONIC SPECTRA FOR SYMMETRICAL OXADIAZOLE DERIVATIVES

作　　者：任译[1] 田安民[1] 

机构地区：[1]四川大学化学学院,成都610064

出　　处：《四川大学学报（自然科学版）》2001年第1期73-76,共4页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金;国家教委博士点基金

摘　　要：采用MNDO系列方法对 7个口恶二唑对称衍生物进行了理论研究 .计算得到它们的优化几何构型 ,电荷分布及电子光谱 ,并对光谱进行了理论确认 .考察了组态数对理论UV谱的影响 .计算结果表明适当选取组态数目 ,有助于减小理论UV谱与实验结果的误差 .该文中电子光谱理论值和实验值的平均误差在 10 %左右 .The MNDO series methods have been used to study seven symmetrical oxadiazole derivatives.Their structures have been optimized and the electronic spectra are computed by CI-single and assigned theoretically . The configuration number's influence on electronic spectra is investigated. Calculated result shows that the appropriate number of the configuration chosen will reduce the error between theoretical and experimental UV spectra . In the paper, the calculated UV spectra reproduced the experimental value with the average error of about 10%.

关 键 词：恶二唑衍生物 MNDO 电子光谱 发光性能 

分 类 号：O626.24[理学—有机化学] O561.3[理学—化学]