Physical properties and stepwise dissociation of Halon 2402 under external electric field

摘要

Halon 2402 is one of the major ozone-depleting substances. The physical and chemical properties under the external electric field (0.0-12.5 V/nm) along the 1Ce7Br bond, including geometry, dipole moment, total energy, orbital energy gap, were studied based on the density functional theory with B3LYP/6-31++ G(d, p) method. Moreover, the UV-Vis absorption spectra of Halon 2402 with the field were also obtained by EOM-CCSD/6-31++ G(d, p) method. Furthermore, the potential energy curve along the C-Br bond under different electric fields was obtained and it implied that the stepwise dissociation of Halon 2402 may happen under the electric field of 15.0 V/nm, which provides important reference for the degradation.