Electronic structure and Physical Characteristics of Dioxin under External Electric Field

Abstract

Dioxin is a highly toxic and caustic substance, which widely existed in the atmosphere, soil and water with tiny particles. Dioxin pollution has become a major problem that concerns the survival of mankind, which must be strictly controlled. The bond length, bond angle, energy, dipole moment, orbital energy level distribution of dioxin under the external field are investigated using DFT (density functional theory) on basis set level of B3LYP/6-31G(d, p). The results indicate that with the increase of the electric field, the length of one Carbon-Oxygen bond increases while another Carbon-Oxygen bond decreases. The energy gradually decreases with the electric field, while the change of the dipole moment has an opposite trend. In the infrared spectra, the vibration frequency decreases with the electric field increasing and shows an obvious red shift. Moreover, the ultraviolet-visible absorption spectra under different electric fields are analyzed with TD-DFT (time-dependent density functional theory) method. The wavelength of the strongest absorption peak increases and occurs red shift with the increase of the electric field. All the above results can provide reference for further research on the properties of dioxin under different external electric field.