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Molecular geometry of benzosemiquinone radicals: Radicals from resorcinol and its derivatives
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AbstractThe observed proton hyperfine coupling constants of radicals from resorcinol and 2‐carboxylic, 5‐carboxylic, and 5‐methyl resorcinols in acidic and alkaline solution were reproduced by means of the INDO (intermediate neglect of differential overlap) with molecular geometry adjusting method. The bond lengths of CO were longer in acidic solution than in alkaline solution and the total energies were lower in acidic solution than in alkaline solution. The assignments of the coupling constants of the radicals from resorcinols were |A2| > |A5| in alkaline oxidation and |A2| < |A5| in acidic oxidation.
Title: Molecular geometry of benzosemiquinone radicals: Radicals from resorcinol and its derivatives
Description:
AbstractThe observed proton hyperfine coupling constants of radicals from resorcinol and 2‐carboxylic, 5‐carboxylic, and 5‐methyl resorcinols in acidic and alkaline solution were reproduced by means of the INDO (intermediate neglect of differential overlap) with molecular geometry adjusting method.
The bond lengths of CO were longer in acidic solution than in alkaline solution and the total energies were lower in acidic solution than in alkaline solution.
The assignments of the coupling constants of the radicals from resorcinols were |A2| > |A5| in alkaline oxidation and |A2| < |A5| in acidic oxidation.
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