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

• Published in: Computational and theoretical chemistry 2013-02, Vol.1006, p.127-132
• Main Authors: Li, Ping, Wang, Wei-hua, Sun, Hai-tao, Bi, Si-wei
• Format: Article
• Language: English
• Subjects: Density functional theory (DFT); Electron affinity; Tetrachloro-p-benzoquinone
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2012.11.022

The electron affinity (EA) of tetrachloro-p-benzoquinone (TCBQ) has been investigated theoretically in solution. The bulk solution and explicit water molecules can enhance the EAs. [Display omitted] ► Solvent effects on the electron affinity of TCBQ have been studied theoretically. ► The geometry of TCBQ has been significantly influenced upon capturing an electron. ► Both the bulk solution and explicit water molecules can enhance the EAs of TCBQ. 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 0.2–1.7eV. 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.