Intrinsic barrier for protonation of radical anions |
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Authors: | Esther Rozental |
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Institution: | Department of Chemistry, Bar Ilan University, Ramat Gan 52900, Israel |
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Abstract: | Ab initio calculations on radical anions show that, counterintuitively, protonation on the radicaloid carbon is favored. In the case of radical anions derived from acrylonitrile and acrylaldehyde, protonation on the heteroatom is less favored than protonation on the radicaloid carbon. However, in nitroethylene, the preferred protonation site is on the nitro oxygen in accordance with experimental observation. |
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Keywords: | Radical anion Protonation Intrinsic barrier Marcus equation |
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