NMR APPROACH TO STRUCTURE-ANALYSIS OF AROMATIC TOXICANTS IN ENVIRONMENT

A novel topological method for C-13 NMR chemical shifts calculations i n the form of a two-particle increment scheme is developed for polysub stituted aromatic environmental pollutants. Collective substituents in fluences on carbon chemical shifts were presented as a sum of two-part icle increments. Coefficients of obtained increment schemes may be a n ew reliable criterion for recognizing species with the help of NMR C-1 3 in spite of great resemblance of aromatics NMR spectra. It is possib le to create new chromatographic procedures arranged with NMR C-13 for an identification of thousands compounds of ecotoxicants classes when the synthesis of references is not beneficial.