Theoretical Predictions Based On The Qspr Study Of Organic Compounds In Liquid Phase Direct Chemical Luminescence Properties

Chemiluminescence(CL) analysis is becoming a main direction because of the very low detection limit,rapidity,and wide linear working range that can be achieve with relative simple instrumentation.The study of new CL system has made greatly important sense for the development of CL analysis and could broaden the apply range of CL analysis.So,finding new CL system has been one of the most important subjects in the CL analysis.In this paper,Quantitative Structure-Property Relationship(QSPR) is introduced to the CL system for predicting direct CL behavior of organic compounds in liquid phase.The major content is described as follows.Partâ… :ReviewIn this part,the definition,principle,bases and approaches of QSPR were simply introduced, emphasis on the sort and accout of molecule structure descriptor,the analyse,condensation and choice of variable,the found of discriminant function mode,and summarized the application of QSPR in different fields,such as analytical chemistry,environmental science for chemical and physical properties prediction,design and synthesis of new drugs.Partâ…¡:Research report(1) Theoretical QSPR mode for predicting direct chemiluminescent behavior of organic compounds in liquid phaseBased on the quantitative structure-property relationship study,molecular topological index was used to construct a discriminate function of chemiluminescence with linear discriminant analysis. The proposed discriminate function was applied to theoretically predict the chemiluminescence behavior of 173 organic compounds when reacted with common oxidant in liquid phase with a success probability of high than 94.5%.The present work would give an idea to quickly develop suitable direct chemiluminescent analytical method in very simple way.In order to validate the proposed discriminate function,the proposed discriminate function was used to theoretically predict the CL behavior of 26 compounds reported in 2006 with the success of 88.5%.On the other hand, the proposed discriminate function was used to predict the direct CL behavior of genistein,daidzein, chrysin and baicalein,and the theoretical results suggested that the four compounds have direct CL properties in liquid phase.Finally,we found that the four compounds could be oxidized by potassium permanganate in acid or alkali media to produce CL emission.The experiment results matched well with the theoretical results. (2) Research of chemiluminscent behavior of alkali potassium permanganate systemAs far as now,the research about potassium permanganate chemiluminescence system focused on the acid media,and the report on the alkali potassium permanganate system is few.In this paper, we found that potassium permanganate could oxidize four flavonoid compounds(genistein,daidzein, chrysin and baicalein) to produce chemiluminescence emission in acid media or basic media.We compared their chemiluminescent behavior in basic media with them in acid media,and the possible mechism about potassium permanganate chemiluminescence was proposed.