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采用有效核势能近似（ＥＣＰ）从头算方法，研究了羰基钴催化的氢甲酰化反应循环中的乙基迁移反应机理．在ＨＦ／ＬＡＮＬ２ＤＺ水平优化得到了反应基态势能面的反应物、过渡态和产物的几何构型，对反应位能剖面的各驻点进行了 ＭＰＺ／ＬＡＮＬ２ＤＺ／ＩＡＮＬ２ＤＺ相关能核准和零点能核准．理论计算结果表明，乙基迁移反应是经过一个三元环过渡态而进行的，反应位垒为 ２８．８９ ｋＪ／ｍｏｌ（ ＭＰ２／ＬＡＮＬ２ＤＺ／ＬＡＮＬ２ＤＺ＋ ＺＰＥ）．
Using the ab initio method of effective nuclear potential approximation (ECP), the migration mechanism of ethyl migration in the carbonyl cobalt catalyzed hydroformylation reaction was studied. At the HF / LANL2DZ level, the reactants, transition states and product geometries of the potential states of the reaction ground state were optimized. The MPZ / LANL2DZ / IANL2DZ correlations and the zero point approvals for each site of the reaction potential energy profile were obtained. The theoretical calculation results show that the migration of ethyl is carried out through a three-membered ring transition state with a barrier of 28.89 kJ / mol (MP2 / LANL2DZ / LANL2DZ + ZPE).