The DFT Quantum Chemistry Study of Hexafluorobenzene

Abstract

The molecular structures, electron affinities, and dissociation energies of the C6F6molecule have been determined using seven hybrid and pure density functional theory (DFT) methods and the DZP++ basis set. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities, obtained at the B3PW91 and B3LYP levels, are 0.59 and 0.69 eV, respectively. The first dissociation energies De(C6F5-F) for the neutral C6F6predicted by the DFT methoSubscript textds except BHLYP are 5.195.44 eV. Compared with the limited experimental dissociation energies, our theoretical predictions of the B3LYP and B3PW91 methods are fairly reasonable.