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借助于G03W程序的B3LYP方法,对Pd催化三甲基硅乙炔与溴乙烯生成4-三甲基硅-1-丁烯-3-炔历程中的反应物、中间体、过渡态以及产物的分子几何构型、能量等进行了优化,获得了反应势能面上各反应驻点的几何构型及其活化能,并确定了过渡态的结构,同时利用过渡态理论研究了其反应速率,探讨了反应机理.计算结果表明,Sonogashira反应历程中的最大吉布斯自由能出现在炔基加成阶段,ΔG298为150.72kJ/mol,即炔基加成为整个反应的决速步.
With the aid of the B3LYP method of G03W program, Pd-catalyzed reaction of trimethylsilylacetylene with vinyl bromide to 4-trimethylsilyl-1-butene-3-yne isomers, intermediates, transition states and product molecules Geometry and energy were optimized. The geometrical configurations and activation energies of the reaction sites on the reaction potential surface were obtained. The structure of the transition state was also determined. At the same time, the reaction rate was studied by using the transition state theory. Reaction mechanism.The results show that the maximum Gibbs free energy in the Sonogashira reaction appears in the alkynyl addition stage, and ΔG298 is 150.72 kJ / mol, that is, alkynyl addition becomes the strongest step in the whole reaction.