Electron affinity and redox potential of tetrafluoro- p -benzoquinone: A theoretical study

Abstract

The electron affinity of tetrafluoro-p-benzoquinone (2.69 eV) and the mono- (2.10 eV), 2,3-di- (2.29 eV), 2,5-di- (2.28 eV), 2,6-di- (2.31 eV) and tri- (2.48 eV) fluoro derivatives of p-benzoquinone have been calculated via standard ab initio molecular orbital theory at the G3(MP2)-RAD level of theory. Comparison of calculated electron affinities with the available experimental values shows excellent agreement between theory and experiment. The reduction potential of tetrafluoro-p-benzoquinone in acetonitrile vs. SCE (-0.03 V) has been calculated at the same level of theory and employing a continuum model of solvation (CPCM), and is also in excellent agreement with the experimental value (-0.04 V vs. SCE). Show more