NMR approach to structure analysis of aromatic toxicants in environment

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