Properties of CF3SO2F under the influence of external electric field: A DFT study

Abstract

With the deterioration of global greenhouse effect, CF3SO2F (Trifluoromethanesulphonyl Fluoride) has become an alternative gas of SF6 (Sulfur Hexafluoride). CF3SO2F has environmentally friendly characteristics and has been widely concerned. In this work, we analyze the electric field level of the discharge in the dielectric and the direction of the molecular intrinsic dipole moment. Density functional theory and time-dependent density functional theory are used to calculate the molecular structure parameters, dipole moments, frontier orbitals and excited states at corresponding electric field levels and in specific electric field directions. C2F5SO2F and C3F7SO2F, as by-products in the synthesis of CF3SO2F, are studied together to explore the influence of carbon atom number on molecular properties. As a result, the molecular structure is clearly changed under the electric field and the molecular bond length strongly depended on the electric field. The HOMO is mainly contributed by O atoms and the LUMO is mainly contributed by S atoms. When the electric field in the -z-axis direction is applied, the HOMO energies of molecules increase, especially for C3F7SO2F molecule, and the ionization potentials decrease correspondingly. The reduced ionization potentials facilitate the liberation of electrons from the molecule and the propagation of the streamer. The excitation energy of each molecule in each excited state decreases with the increasing of electric field intensity. Therefore, during the preparation process of CF3SO2F molecule, C3F7SO2F molecule should be reduced or removed as much as possible to prevent the reduction of dielectric insulation strength. The finding of this study is beneficial to the performance improvement and application research of CF3SO2F.