ИСТИНА

In order to estimate possibility of chemical reactions and define dominating tendencies calculations of the ethylene - nitrogen oxides (NOx) using DFT with B3LYP exchange�correlation functional and cc-PVTZ basis are performed. The considered nitrogen oxides (NOx)are: NO, NO2 and N2O4. All the calculations are carried out for the 1:1 ratio of ethylene - NOx. The series of stationary points, found on the potential energy surface correspond to reactants, products and transition states. Obtained sets of stationary points are connected by reaction coordinate (IRC), and several mechanisms are offered for the interaction reactions with nitrogen oxides. Energies of the stationary points are calculated and reaction profiles are constructed. Additionally, redistribution of the spin density across the reaction path is considered and main tendencies are defined. The minimal energetic barriers take place in C2H4 - NO2 system, where first two barriers are relatively small and equal to 12.7 and 16.3 kcal/mol’, respectively. The structure of the TS1 with minimal energy activaton is presented at the Figure.The work was made in scientific collaboration with Air Liquid, Paris-Saclay Center of Scientific Research.