Quant-Chemical Modeling Solvatofobic Effect Bei Sorption and Partition Organic Compounds Nanocomposit Sorbent

Solvation plays a key role in the regulation of many chemical sorption processes. The solvent can be used not only as a environment, but also as an effective means to study the nature of the chemical interaction and reactivity of substances. Therefore, understanding and a priori assessment of the effects of the environment remains one of the important practical tasks of modern chemistry. We present some results of experimental studies of heterogeneous catalytic reactions occurring through several elementary stages on the surface of the nanocomposit. Nanostructures in a polymer composite are defined as regular micro heterogeneities (i.e. areas of a polymer material with an interfacial surface) of nanometer dimensions, which largely determine the unique properties (catalytic, magnetic, semiconductor, nonlinear optical, etc.) of Nanocomposites. As nanostructure, polymer systems, providing the formation of nanoparticles in solutions, the most promising are block copolymer micelles and dendrimers, which can be adsorbed on the surface to form monolayers. Most special properties of nanostructures are the result of two main effects: a. the share of surface atoms in the total number of atoms is a significant share, which leads to the dominant role of the surface (surfacedominated effects); b. the electrons in the nanostructure are in a bounded region of space, which leads to quantum dimensional effects and reduced-dimensional effects.

With the use of the density functional theory (DFT) is investigated solvatofobic effect in the organic compound separation in Nanocomposites sorbent gas chromatographic method. On the basis of electrostatic pseudo phase model of micellar catalysis the coefficients of activity of transfer of organic molecules from solvent to micellar pseudo phase are calculated. According to the principles of the theory hard and soft acid and alkali (HSAF) calculated energy non-valent interactions, contributing to the processes of self-assembly. Hypothesis that the formation of bifurcate halogen bonds during salvation can contribute to the formation of molecular bridge between the associated molecules. 

Keywords: Solvatofobic effect, density functional theory (DFT), non-valent interaction, molecular bridge, halogen bond, hydrogen bond, bifurcatnaja galogen bond, mechanism division.