Molecular Modeling of Pollutants Interaction in Environment

Abstract

We are conducting the investigations to the forms and structure of organic pollutants in environment, their transformation under the action of different factors:, temperature, time, presence of the same pollutants, variations of concentrations, influence of the aggressive media, etc. The methodology of investigations is based on multifactor analysis of stereo chemical parameters of the compounds interaction as well as their physical and chemical characteristics. With this end in view the following approach was used: · experimental modelling of chemical transformations on a laboratory scale; recording the response with physical devices; elucidation of structure of the initial compounds and products of their transformation; · computer modelling of behavior of the compounds using quantum chemical calculations. That makes it possible to obtain stereo chemical and thermodynamical characteristics of the molecules and their complexes, make theoretical rationalization of their reactivity, predict properties and behavior. The data demonstrated the possibility of controlling the transformations. That may have an important theoretical importance for the study of structure of the matter. Especially estimable practical perspective: formation of new materials showing unexpected properties and resolve environmental issue.