应用化学2017，Vol.34Issue(12)：1474-1480,7.DOI:10.11944/j.issn.1000-0518.2017.12.170156
密度泛函方法研究噻唑橙类菁染料的光谱性质
Density Functional Theory Research on the Optical Properties of Thiazole Orange Cyanine Dyes
摘要
Abstract
4-( Diethylamino ) butyl substituted trimethylthiazole orange ( DEAB-TO3 ) is essentially nonfluorescent in aqueous solution, which can be used to detect nucleic acids in cells.The spectroscopic properties of 4-(two ethyl amino) butyl substituted methyl thiazole orange(DEAB-TO1) and DEAB-TO3 were studied by density functional theory method.The geometry optimization of the ground state and the excited state reveal highly distorted configuration of the excited state.Spectral analysis and orbital analysis show that the first excited state is a dark state with twisted intermolecular charge transfer.The ground state and the excited state potential energy curves show that DEAB-TO1 and DEAB-TO3 have very low energy gap and rotational energy barrier.These results explain their low background fluorescence.关键词
密度泛函方法/噻唑橙类染料/几何优化/光谱计算/势能曲线Key words
density functional theory/thiazole orange dyes/geometry optimization/spectrum calculation/potential energy curvesn分类
化学化工引用本文复制引用
曹建芳,樊江莉,郭宇,吴红梅..密度泛函方法研究噻唑橙类菁染料的光谱性质[J].应用化学,2017,34(12):1474-1480,7.基金项目
国家自然科学基金(21606118,21601075)、辽宁省自然科学基金(2015020249)和大连理工大学精细化工国家重点实验室开放课题基金( KF1614)项目资助 Supported by the National Natural Science Foundation of China(No.21606118, No.21601075), the Natural Science Foundation of Liaoning Province(No.2015020249), the Open Project Fund of State Key Laboratory of Fine Chemicals(No.KF1614) （21606118,21601075）
