Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity

<table class="table-group" id="tab1"><tr><td><table class="table"><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr class="thead"><td class="align_left"> </td><td class="align_center" colspan="2">Juglone</td><td class="align_center" colspan="2">Deprotonated juglone</td></tr><tr class="thead"><td class="align_left"> </td><td class="align_center">Low multiplicity</td><td class="align_center">High multiplicity</td><td class="align_center">Low multiplicity</td><td class="align_center">High multiplicity</td></tr><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr><td class="align_left">Fe(II)</td><td class="align_center">−1873.11248</td><td class="align_center">−1873.19968</td><td class="align_center">−1872.96805</td><td class="align_center">−1873.04352</td></tr><tr><td class="align_left">Co(II)</td><td class="align_center">−1992.19774</td><td class="align_center">−1992.21763</td><td class="align_center">−1992.17881</td><td class="align_center">−1992.06371</td></tr><tr><td class="align_left">Ni(II)</td><td class="align_center">−2117.71185</td><td class="align_center">−2117.74145</td><td class="align_center">−2117.57340</td><td class="align_center">−2117.59036</td></tr><tr class="table-tr"><td colspan="5"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

Gas phase energies (Hartree) of the Fe(II), Co(II), and Ni(II) chelates related to their multiplicities calculated at B3LYP/6-31+G(d,p) level of theory.

Journal of Chemistry

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Table 1

Table 1: Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity 

Table 1 | Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity 