Isotope effects on the equilibrium of p-benzoquinone and its radical anion: ab initio and DFT studies

Jacob, Rebecca ; Puranik, Mrinalini ; Chandrasekhar, Jayaraman (1999) Isotope effects on the equilibrium of p-benzoquinone and its radical anion: ab initio and DFT studies Chemical Physics Letters, 301 (5-6). pp. 498-502. ISSN 0009-2614

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S00092...

Related URL: http://dx.doi.org/10.1016/S0009-2614(99)00027-5

Abstract

The isotope effect on the equilibrium between p-benzoquinone and its radical anion has been quantitatively estimated using Hartree-Fock (3-21G, 6-31G and 6-31+G∗∗ basis sets) as well as pure and hybrid density functional methods (BP86 and B3LYP with 6-31G and 6-31+G∗∗ basis sets). Equilibrium constants involving 2H, 13C, 17O and 18O isotopes have been calculated. At all levels, the deuterium isotope effect is substantial, while heavy atom isotope effects are small. The trend remains the same even when the presence of a counterion (Na+) is taken into account explicitly in the calculations. These conclusions differ qualitatively from an earlier experimental study.

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