鲁米诺化学发光机理的理论研究

项目名称： 鲁米诺化学发光机理的理论研究

项目编号： No.21503156

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 岳岭

作者单位： 西安交通大学

项目金额： 21万元

中文摘要： 鲁米诺(Luminol)是一种著名的化学发光试剂，因法医学上用以检验犯罪现场的痕量血迹而闻名。同时也被广泛用于多种微量无机物和有机物的检验。虽然鲁米诺化学发光应用范围非常广泛且还在不断扩展，但其化学发光机理目前依然处于猜测阶段，发光过程关键的中间体仍未确定。本项目选择最具代表性的鲁米诺发光体系Luminol–H2O2和Luminol–O2，拟使用高精度量子化学和非绝热分子动力学方法，系统研究不同鲁米诺衍生物化学发光的反应过程和发光机理，研究取代基效应、溶液酸碱性对发光强度和颜色的影响，并阐明金属离子对反应的催化机理。希望研究的结果一方面可以揭示鲁米诺化学发光的微观过程，另一方面通过对取代基效应、溶液酸碱性影响以及金属离子催化效应的研究，寻找提高鲁米诺化学发光检测的选择性及发光的量子产率的途径，为扩展鲁米诺化学发光的应用提供理论依据，并从理论上预测选择性更好、发光效率更高的鲁米诺发光体系。

中文关键词： 鲁米诺；计算光化学；化学发光；反应机理；量子化学研究

英文摘要： Luminol is a versatile chemical that exhibits chemiluminescence. It is famous for the usage by forensic investigators to detect trace amounts of blood left at crime scenes. The chemiluminescence of luminol is widely used in chemical analysis and its applications are expanding continually. However, the detailed mechanism of luminol chemiluminescence is of speculation, and the key active intermediates are not confirmed. In this project, we plan to select two representative luminol chemiluminescence systems, Luminol–H2O2 and Luminol–O2 as models, and investigate their chemiluminescent mechanism systematically by means of the high accuracy quantum chemistry methods and nonadiabatic molecular dynamics simulation. Moreover, the substituent effect, the influence of acidity and basicity of the solvent, and catalytic effect of metal ions on the luminol chemiluminescence are also planned to be studied in this project. On the one side, the results of the project are expected to reveal the microcosmic process of luminol chemiluminescence. On the other side, we hope finding out methods to improve the selectivity of the chemiluminescent detection and the quantum yield of the luminescence by the studies of the substituent effect, the acidic and basic effect, and catalytic effect of metal ions, providing a theoretical reference for expanding the application of luminol chemiluminescence and predicting other luminol chemiluminescent systems which own better detecting selectivity and luminescent efficiency.

英文关键词： luminol;computational chemistry;chemiluminescence;reaction mechanism;quantum chemistry study