膦铑催化剂对丁二烯系共聚物中C=C键加氢的模拟研究

Simulation Research on the Hydrogenation to Double Bond in Butadiene Comploymer by Triphenylprosphine Rhodium Chloride Catalyst

采用分子模拟方法研究对C=C键的催化加氢过程,构建了各基元反应中的分子模型,并通过构建动力学模型计算了各分子所具有的能量,从而计算出各基元反应的能量变化,揭示了各基元反应的机理,最终解释三苯基膦氯化铑催化剂在丁二烯系共聚物中对C=C键催化加氢的反应机理。

Molecular simulation was used to study the progress of hydrogenation to C=C double bond and the molecular model of every elementary reaction were designed.The energy of every molecular and the energy change of every elementary reaction was calculated though designing the dynamics model of every elementary reaction.Using this method,the mechanism of every elementary reaction could be disclosed,ultimately the mechanism of hydrogenation to the C=C double bond of the nitrile-butadiene comploymer could also be interpretted.