一种吡嗪类锌离子荧光探针光学性质的研究

Investigation of Optical Properties on A Zinc Ion Probe with Pyrazine Group

采用密度泛函理论研究了一种具有吡嗪基团的锌离子荧光探针分子,对其基态平衡几何、吸收性质、轨道能、激发态几何构型及发射性质进行了理论研究。计算结果表明,当此探针分子结合锌离子后,锌离子配合物具有更好的对称结构,吸收波长和发射波长都分别发生蓝移,振子强度增大,电子云的变化反应了分子内电荷转移情况。综合结果表明此探针分子能够实现对锌离子的探测。

A zinc ion fluorescent probe molecule with pyrazine group is studied by density functional theory. The ground state equilibrium geometry, absorption properties, orbital energy, excited state geometry and emission properties were studied theoretically. The results show that when the probe molecule is bound to zinc ion, the zinc ion complex exhibits better symmetric structure. The absorption wavelength and emission wavelength are blue shifted, simultaneously, the oscillator strength increases. In addition, the change of electron cloud reflects the charge transfer in the molecule. The synthesized results show that the probe molecule can detect zinc ions.