A molecular orbital approach to the electrophilicity of H and OH radicals.

スポンサーリンク

概要

• 論文の詳細を見る

• We tried to explain the electrophilicity of radical reagents such as H and OH radicals in the aromatic substitution reaction by using the molecular orbital theory. The delocalization energy of π electrons was decomposed into two parts: one is the energy due to the delocalization from a substrate to a reagent and another is that from a reagent to a substrate. The former was considered to be a measure of the electrophilicity and the latter of the nucleophilicity. The decomposition of the delocalization energy into two parts was carried out by modifying the relevant core resonance integrals as appropriate. The result indicated that the delocalization energy for the electrophilicity was much larger than that for the nucleophilicity for both radicals. Thus, H and OH radicals should be electrophilic in nature, in good agreement with the experimental facts. Finally, the origin of the electrophilicity was discussed in connection with the height of the relevant energy levels by following a perturbational approach.

• 公益社団法人 日本化学会の論文

著者

• Hirao Kimihiko

  Department of Chemistry, Shiga University of Medical Science, Setatsukinowa-cho

関連論文

• A molecular orbital approach to the electrophilicity of H and OH radicals.

スポンサーリンク