论文部分内容阅读
近年来,过渡金属钴(铑、钯)—羰基—有机膦络合物催化烯烃—1低压氢甲酰化—步合成伯醇(如丁、辛醇)的新工艺路线有所发展,从不同的角度对反应动力学机理、原位红外追踪等进行了研究。但是,由于带压反应的限制,确定的机理仍不清楚。本组用 CNDO/2近似计算方法,对丙烯—1和一氧化碳、氢气在 HC_0(CO)_(3n)—B_(3u)P催化剂作用下的量子化学行为进行一系列的计算,从而判明其催化特性,加深对反应机理的认识,提供了一定的理论依据。
In recent years, the new route for the synthesis of primary alcohols (such as butyl and octanol) by the low-pressure hydroformylation of alkene-1 with cobalt (rhodium and palladium) -carbonyl-organophosphine complexes has been developed. From the perspective of reaction kinetics, in-situ infrared tracking and so on were studied. However, the mechanism of the determination is still not clear due to the limitation of the pressure reaction. This group uses CNDO / 2 approximate calculation method to calculate the quantum chemical behavior of propylene-1, carbon monoxide and hydrogen under the action of HC_0 (CO) _ (3n) -B_ (3u) P catalyst, Characteristics, deepen the understanding of the reaction mechanism, provides a theoretical basis.