Prediction of the chemiluminescent behavior of pharmaceuticals and pesticides.

2001

The present paper deals with the first attempt to apply molecular connectivity calculations to predict a chemical property with analytical usefulness: the chemiluminescent behavior of substances when reacted with common oxidants in a liquid phase. Preliminary evidence when searching for new direct CL methods consisted of the examination of analyte reaction with a wide range of oxidants and media. This task, which results in time-consuming and trial-and-error expensive procedures, is necessary due to ensure empirical or theoretical rules for CL prediction are available. On the other hand, in quantitative structure-activity relationship studies, molecular connectivity is a topological method …