A DFT study on the electron affinity of tetrachloro-p-benzoquinone: Toward to understanding its electron-accepting ability in solution

Electron affinity (EA) of tetrachloro-p-benzoquinone (TCBQ) has been calculated theoretically without and with water molecules in combination with the polarizable continuum model. It was found that bulk solution and explicit water molecules have an insignificant effect on the geometry of TCBQ. On the other hand, the opposite phenomena are true for the geometry upon capturing an electron. Correspondingly, the vertical and adiabatic EAs of TCBQ have been increased by about 0.2–1.7 eV. Moreover, all the EAs and vertical detachment energies are positive and they increase along with the increasing of the dielectric constant of the bulk solvent, confirming that TCBQ is a good electron acceptor in various environmental media.