Estimation of standard reduction potentials of halogen atoms and alkyl halides

Abdirisak A. Isse, Ching Yeh Lin, Michelle L. Coote, Armando Gennaro

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149 Citations (Scopus)


Standard reduction potentials, SRPs, of the halogen atoms have been calculated in water on the basis of an appropriate thermochemical cycle. Using the best up-to-date thermodynamic data available in the literature, we have calculated EX/X - values of 3.66, 2.59, 2.04, and 1.37 V vs SHE for F, Cl, Br, and I, respectively. Additionally, we have computed the SRPs of Cl, Br, and I in acetonitrile (CH3CN) and dimethylformamide (DMF) by correcting the values obtained in water for the free energies of transfer of X and X- from water to the nonaqueous solvent S and the intersolvent potential between water and S. From the values of E EX/X- in CH3CN and DMF, the SRPs of a series of alkyl halides of relevance to atom transfer radical polymerization and other important processes such as pollution abatement have been calculated in these two solvents. This has been done with the aid of a thermochemical cycle involving the gas-phase homolytic dissociation of the C-X bond, solvation of RX, R, and X, and reduction of X to X- in solution.

Original languageEnglish
Pages (from-to)678-684
Number of pages7
JournalJournal of Physical Chemistry B
Issue number4
Publication statusPublished - 3 Feb 2011
Externally publishedYes


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