Interaction energies, metal atom charges and electron density Laplacians at bond critical points of metal – nitrogen bonds in [Aox…M]²⁺ complexes of a series of p-phenylenediamine antioxidants (Aox) with the late 1^st row transition metals M(II) in various spin states were evaluated in order to predict the antioxidant effectiveness through their coordination ability. The complexes without exclusive metal – nitrogen bonding were excluded. All the above M²⁺ dications exhibit similar trends of antioxidant effectiveness relation vs. interaction energies and nitrogen-to-metal electron density transfer. The only problem is in their ability of metal – nitrogen bonding because they are strongly attracted by neighboring aromatic rings. Only copper atoms are bonded exclusively to nitrogens in all the systems under study.

相互作用能量，金属原子电荷和电子密度拉普拉斯算子在金属的键临界点-在[AOX ... M]氮键²⁺与已故1一系列的对苯二胺抗氧化剂（AOX）的络合物^第一行过渡金属M（II评估了各种自旋状态下的），以通过其配位能力预测抗氧化剂的有效性。没有排他性金属-氮键的配合物被排除在外。以上所有M ²⁺药物显示出抗氧化剂功效关系，相互作用能和氮金属电子密度转移的相似趋势。唯一的问题是它们的金属-氮键结合能力，因为它们被相邻的芳环强烈吸引。在所有研究的系统中，只有铜原子仅与氮原子键合。