The present work reports the findings of a quantum chemical study conducted in terms of density functional theory in order to analyze the parameters, such as bond length and angles, binding energy and vibrational frequencies, of Cu^IIBTAH complex isolatedly and of Cu^IIBTAH-O₂ complex, aiming at assessing the catalytic activity of the complex in oxygen reduction reaction (ORR). The QTAIM and GAPT charges exhibited copper as electron acceptor and oxygen as electron donor during adsorption. The results show that Cu^IIBTAH-O₂ complex can be used as a reference system to illustrate the importance of a redox pair of Cu^II/Cu^I and BTAH in ORR.

目前的工作报道在密度泛函理论的术语，以便分析该参数，诸如Cu的键长和角度，结合能和振动频率，进行了量子化学研究的结果^II BTAH复杂孤立和Cu ^II BTAH- O ₂络合物，旨在评估该络合物在氧还原反应（ORR）中的催化活性。在吸附过程中，QTAIM和GAPT电荷显示铜为电子受体，氧为电子供体。结果表明，铜^II BTAH-O ₂复合物可以用作参考系统，以示出了氧化还原对的Cu的重要性^II /铜^我和BTAH在ORR。