过渡金属络合催化活性顺序的量子化学研究(Ⅱ)——对氮分子的活化

A Quantum Chemical Investigation of Activity Order of Coordination Catalysis of Transition Metals ( Ⅱ )——Activation of Dinitrogen

化学模拟生物固氮仍然是当代化学学科的重大基础课题之一,其中心也仍然是探索过渡金属对氮分子的络合活化规律。本文试图用自己建立的以HMO为主,并揉合EHMO、CNDO的量子化学方法研究过渡金属对氮分子的活化问题。 1 计算方法和结果 对氮分子络合活化的计算方法与乙烯分子相似。但氮分子有2个不同于乙烯分子的特点,一是它有侧基络合和端基络合两种络合方式,二是它的最高占据轨道不是1π_(?),而是3σ_(?),

The catalytic activities of transition metals for the activation of N2 were studies by quantum chemical method, combining HMO with EHMO and CNDO. The results obtained are in agreement with experimetal data, and indicate that side-on coordination of N2 on transition metals is better than that of end-on and was proved by experimental facts indirectly.