| Recently, chemiluminescence (CL) has been exploited in different fields such as life science, environmental chemistries and material science. Studies in these fields have made greatly progresses in this way. Compared to fluorescent analysis system and UV-VIS absorption analysis system, the CL system is few. So, finding new CL system has been one of the most important subjects in the CL analysis. Theoretical prediction of new CL systems with QSPR can be considered a faster, easier and relatively less expensive alternative for the study of CL analysis. This paper focused on establishing new CL mode with QSPR, then testing the ability of the QSPR mode. The major content was described as follow.Part one: Review.In this part, the definition, principle and approaches of quantitative structure-property relationship (QSPR) were introduced. We summarized the application of QSPR in different fields, such as environmental chemistry, analytical chemistry for chemical and physical properties prediction, finding and synthesis of new drugs.Part two: Research report.(1) Theoretical QSPR mode for predicting direct chemiluminescent behavior of biologically active compounds in liquid phaseA close relationship often exists between the molecular structure of organic and many of their biological, physical, chemical properties. So based on QSPR studies, molecular topology indices were used to describe the structure of some classical compounds, which could react with common oxidants in a liquid phase to produce CL emission. The discriminant function was suggested with cosine coefficient as a descriptor. Meanwhile, the QSPR mode was applied to predict the direct CL behavior of 101 compounds with a success of 95.05%. It can be concluded that the QSPR mode was very useful to predict the CL property of compounds.(2) Application of theoretical QSPR mode in predicting direct chemiluminescent behavior of biologically active compounds in liquid phaseBased on the proposed QSPR mode in the report (one), we calculated the CL properties of chrysin and baicalein which were chosen randomly, the theorical results suggested that both chrysin and baicalein had direct CL properties in liquid phase. In order to test the theorical results, we designed and carried the experiment to validate it. Then, we found that both chrysin and baicalein cound be directly oxidized by potassium permanganate in acid system. The experiment results matched well with the theorical results. Then the QSPR mode was also used to theoretically predict the chemiluminescent behavior of all the 22 compounds that had been reported in 2006 and the success was 77.3%. Finally we set up a simple, vapid method for new chemiluminescent system: theorical prediction-experiment validation.(3) Research of chemiluminscent mechanism of acid potassium permanganate systemAs far as now, most of the chemiluminscent mechanism researches of acid potassium permanganate system were hypothesized, and the nature of the emitting species in this reaction had not been identified. However, the excited state intermediates had chiefly been postulated as: manganese (â…¡) species of unknown constitution or singlet oxygen. Here, we supposed that the manganese (â…¡) and singlet oxygen coexisted in the acid potassium permanganate system. They were both the nature of the emitting species in the acid potassium permanganate system. We proposed provided new imagine to further investigate the chemiluminscent mechanism research of acid potassium permanganate system.
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