烟台大学学报（自然科学与工程版）2017，Vol.30Issue(4)：282-286,5.DOI:10.13951/j.cnki.37-1213/n.2017.04.003
密度泛函研究荧光染料对氟离子的识别机理
Density Functional Theory Study on Recognition Mechanism of Fluorescent Dyes for Fluoride
摘要
Abstract
Nitro substituted phenyl anthra imidazole dione molecule (PADH) can well identify fluorine ions and exhibit ratiometric fluorescence changes.The recognition mechanism of PADH is studied by density functional theory method.The geometry optimizations of the ground state and the excited state reveal the structural parameters of ground state and excited state change obviously at the position of hydrogen bond formation.Spectral analysis and orbital analysis show that the energy gap between the HOMO and LUMO of PAD-HF is between that of PADH and anion PAD-.The excited state potential energy curves show that PAD-HF has very low rotational energy barrier with the increase of the bond length of N-H.The above theoretical results explain the recognition mechanism of fluorescent dyes for fluoride and the ratio of fluorescence.关键词
密度泛函理论/苯基咪唑蒽醌类染料/几何优化/光谱计算/势能曲线Key words
density functional theory/imidazole anthraquinone dye/geometry optimization/spectrum calculation/potential energy curve分类
化学化工引用本文复制引用
曹建芳,李爽..密度泛函研究荧光染料对氟离子的识别机理[J].烟台大学学报（自然科学与工程版）,2017,30(4):282-286,5.基金项目
国家自然科学基金资助项目(21606118),大连理工大学精细化工国家重点实验室开放课题基金资助项目(KF1614). （21606118）
