QUANTUM-CHEMICAL RESEARCH OF HALOGEN CONTAINING HYDROCARBONS WHICH HAVE FIRE EXTINGUISHING EFFECT

Purpose. Development of a theoretical approach to study the mechanism of the inhibition effect of extinguishing agents. Methodology. In most cases, the study of flame retardants experimenters can only ascertain the presence or absence of a fire extinguishing effect. Selected in the present study research method can penetrate deeper into the details of complex physical-chemical process of extinguishing the fire. The system of inhibition is considered at the level of elementary chemical reactions using quantumchemical methods. The energy of interaction between radicals is estimated as the energy difference between the reaction products and reactants, calculated by the Hartree-Fock approximation using the basis set 6–31G*. Results. Obtained by cleavage of the bond energies of the halogen atoms, which are the “traps” for the active centers of the flame from a similar in structure to tetrafluoromethane halogenated derivatives. It is shown that the cleavage of atomic iodine occurs with energy at more than 10 kcal, as compared to the energy of formation of a bromine atom from trifluorobrominemethane prohibited by the Montreal Protocol. Application of the results. The results can be used to reveal the mechanism of inhibition combustion by halogenated substances.