Molecular modeling of pollutants interaction in environment

The careful investigations dedicated to the forms and structure of organic pollutants in environment Particular attention is given to their transformation under the action of different factors: pH, temperature, time, presence of the additional pollutants, variations of their concentrations, influence of the aggressive media, etc. Methodology of investigations is based on: - experimental modeling of chemical transformations on a laboratory scale; recording the response with physical devises; elucidation of geometrical and electron structure of the initial compounds and products of their transformation; - computer modeling of chemical behavior of the compounds using quantum chemical calculations. Quantum chemical modeling makes possible to obtain stereochemical and thermodynamical characteristics of the molecules and be complexes, evaluate dominant structures of the compounds formed, make theoretical rationalization of their reactivity, predict properties and behavior.