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).
Bibliographical noteFunding Information:
We gratefully acknowledge generous allocations of computing from the Australian Partnership for Advanced Computing and the Australian National University Supercomputing Facility, and financial support from the Australian Research Council under their Centres of Excellence program.
- Reduction potential