本文用分子轨道法计算和阐述了一氧化碳经催化剂的作用生成羰基化合物,其催化性能叙述如下: 过渡金属催化剂,金属的d电子数应为d~(4-8),此电子数在周期表中为第Ⅵ,第Ⅶ,第Ⅷ付族元素。当一氧化碳与过渡金属络合后,其碳——氧之间的π键级P下降,有利于加成反应的进行。当δ_1值愈大,则电荷密度q愈小,愈 In this paper, molecular orbital calculation and elaboration of the carbon monoxide generated by the catalyst role of carbonyl compounds, the catalytic performance is described as follows: transition metal catalyst, metal d number of electrons should be d ~ (4-8), the number of electrons in the periodic table For the first Ⅵ, Ⅶ, Ⅷ family elements. When the carbon monoxide and the transition metal complex, the carbon-oxygen π bond between the P-level decline, is conducive to the addition reaction. When the δ_1 value is larger, the smaller the charge density q, the more