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

Mansoor Namazian, Samira Siahrostami, Michelle L. Coote

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)

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).

Original languageEnglish
Pages (from-to)222-225
Number of pages4
JournalJournal of Fluorine Chemistry
Volume129
Issue number3
DOIs
Publication statusPublished - Mar 2008
Externally publishedYes

Bibliographical note

Funding 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.

Keywords

  • CPCM
  • G3(MP2)-RAD
  • Reduction potential
  • Tetrafluoro-p-benzoquinone

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