一种甲醛荧光探针分子电子转移机制的计算研究
Calculating Study on the Electron Transfer Mechanism of a Formaldehyde Fluorescent Probe Molecule
摘要: 一种具有高选择性、高灵敏度的苯并咪唑基吡啶类甲醛荧光探针分子L1，用较高精度的量子化学计算方法，密度泛函理论结合适中的基组，计算了该分子的优化构型，红外光谱以及前线分子轨道。通过与实验数据对比，计算所得分子构型合理有效。通过前线分子轨道能量分析，阐明了L1荧光探针遇到甲醛分子荧光猝灭的电子转移机制。该工作是量子化学计算方法在分子荧光探针领域进行光物理性质分析的初步探索，可以为甲醛分子荧光探针的合成设计领域提供有价值的理论参考。
Abstract: Benzimidazolyl pyridine based fluorescent probe molecule L1 is high-selectivity and high-sensitivity for formaldehyde. The optimal structure, infrared spectroscopy and frontier molec-ular orbitals of the molecule are calculated by using a high-precision quantum chemical calculation method with density functional theory and suitable basis sets. By comparing with experimental data, the calculated molecular configuration is reasonable and effective. Through the frontier mo-lecular orbital energy analysis, the electron transfer mechanism of the fluorescence quenching of the L1 fluorescent probe with the formaldehyde molecule is clarified. This work is a preliminary ex-ploration of quantum chemical calculation methods in the field of molecular fluorescent probes for photophysical properties analysis, and can provide valuable theoretical references for this field.
文章引用：王维, 孙同明, 葛明, 王淼, 丁津津. 一种甲醛荧光探针分子电子转移机制的计算研究[J]. 物理化学进展, 2021, 10(3): 162-167. https://doi.org/10.12677/JAPC.2021.103015

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