Abstract：In order to develop a substitute for triphenylphosphine, a ligand for the synthesis of butanol synthesis catalyst, four bisphosphine ligands were synthesized and their catalytic performance was evaluated by experiments in combination with molecular simulation. Bisphosphine ligand 2,2'-bis (diphenylphosphinomethylene)-1,1'-bipheny (BISBI) with excellent catalytic performance was selected and applied to the process optimization of popylene hydroformylation reaction and 300 hours continuous test was carried out. The results showed that under the optimum reaction conditions, the reaction rate was 3.3mol/(L·h) and the product’s N/I ratio was 33. The continuous test results for 300 hours showed that the reaction rate was maintained at 2.6-3.0 mol/(L·h), the product’s N/I ratio was 31.4 and one-way utilization rate of propylene in single tank was 77.37% at the reaction temperature 110-111 ℃, pressure 1.2-1.3×106 Pa, catalyst rhodium concentration 0.15 mg/g and BISBI /rhodium mole ratio 2.5. The results showed that molecular simulation can effectively assist the design and development of ligands, and the rhodium/BISBI catalytic system had a good industrial application prospect in propylene hydroformylation reaction.
