过渡金属络合催化活性顺序的量子化学研究（Ⅲ）─对氧分子的活化

A Quantum Chemical Investigation on the Activity Order of Coordination Catalysis of Transition Metals(Ⅲ) ─Activation of Dioxygen

本文用我们自已建立的以ＨＭＯ为主的量子化学方法研究了过渡金属对氧分子的活化问题。研究结果表明，它不仅可以讨论过渡金属对氧分子的催化活性顺序以及络合方式和配位体对催化活性的影响，而且可以讨论过渡金属的催化活性随底物分子迁移的规律以及可逆载氧体的结构和性能之间的关系。

In this paper, activity problems of transition metals for molecular oxygen were studied by quantum chemical method, combining HMO with EHMO and CNDO. As a result, it not only can discuss the catalytic activity series of transition metals and the effects of ligand and coordination mode on the catalytic activity, but also can discuss the regularity in the change of catalytic activity of the transition metal with the reagent molecule and the relation between structure and properties of the oxygen carriers in reversibly combining with the molecular oxygen.