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用我们自己建立的量子化学方法研究过渡金属对氧分子的络合活化规律，以期为实现化学模拟生物氧化过程提供一些可能的理论指导。量子化学计算结果表明，过渡金属离子对氧分子的络合活化，采用侧基配位方式比端基角向配位方式有利。计算结果还表明，在恒定的空间环境中，配位体络合电子能力越强，中心过渡金属离子的络合催化活性就越大，在配合物中氧分子被活化的就越厉害。
We use the quantum chemistry method established by ourselves to study the complexation and activation rules of transition metal to oxygen molecule, and provide some possible theoretical guidance for realizing chemical simulated biological oxidation process. Quantum chemical calculations show that the complexation activation of transition metal ions on oxygen molecules is more favorable than the terminal coordination mode by using side-group coordination. The calculated results also show that in a constant space environment, the stronger the complexing electron ability of the ligand, the more the complexing catalytic activity of the transition metal ion in the center is, and the more oxygen molecules are activated in the complex.