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QUANTITATIVE COMPUTATIONAL CHEMICAL ANALYSIS OF THE SENSITIVITY OF CHEMILUMINESCENCE DETECTION

ABSTRACT The relative sensitivity of chemiluminescence detection in liquid chromatography was analyzed by properties calculated using computational chemistry. The important reaction process was considered as the keto–enol form rearrangement. According to radical reaction, the keto–enol rearrangement produces superoxide, and then the superoxide reacts with luminol or lusigenin to produce chemiluminescence. The partial charge of carbon atoms of the carbonyl group changed significantly and correlated well with the relative sensitivity. The computational chemical analytical method can predict the relative sensitivity detected by the chemiluminescence reaction using luminol and lusigenin. Computational chemical analysis can help to estimate sensate detection in liquid chromatography. The reaction mechanisms of other compounds, under similar conditions, should be the same as that described here. Further computational study will elucidate the reaction mechanisms of chemiluminescence and the sensitivity differences.