三唑基香豆素荧光性能的构效关系研究  

QSAR Study of Fluorescent Property of Triazolylcoumarin

作　　者：张新源[1] 魏庆莉[1] 

机构地区：[1]青岛科技大学化学与分子工程学院,山东青岛266042

出　　处：《青岛科技大学学报（自然科学版）》2012年第2期159-163,共5页Journal of Qingdao University of Science and Technology:Natural Science Edition

基　　金：山东省自然科学基金项目(Y2008B02)

摘　　要：采用分子力学MM2对15种三唑基香豆素化合物进行结构预优化。在B3LYP/6-31G(d,p)基组水平上对三唑基香豆素化合物进行构型全优化。通过线性回归分析建立了最优构效关系模型,获得了对三唑基香豆素化合物的荧光性能(Φ)影响较大的结构参数。结果表明,三唑环电荷(QTRIA)和分子表面积(S)是影响三唑基香豆素化合物荧光量子产生率最主要的两个原因,荧光量子产生率与QTRIA呈正相关,与S呈负相关。所得到的QSAR方程对该系列化合物的荧光量子产生率有较好的预测效果。The molecular mechanics MM2 was used to search for the lowest energy conformation for each title compound.The structures of title compounds were optimized at the hybrid functional B3LYP and at the 6-31G（d,p） basis set level.The QSAR model was build through the liner regression analysis.The results showed that QTRIA and S were the most important factors which could influence Φ of the title compounds.Φ has a positive relationship with QTRIA and negative relationship with S.The obtained QSAR model could provide theoretical reference to design triazolylcoumarin with higher fluorescence quantum yield.

关 键 词：香豆素 密度泛函理论 荧光性能 构效关系 

分 类 号：O629[理学—有机化学]