利用HyperChem获取反应过渡态的方法

A method to obtain the transition state by using HyperChem

利用HyperChem的动态数据交换DDE(Dynamic Data Exchange)功能,通过Excel中的Visual BasicA编程来控制Hy-perChem的运行,从而控制反应过程中的反应坐标和反应步长,计算得到反应系统沿反应坐标的能量变化曲线,从而可获取反应的过渡态和活化能△E。利用该计算方法搜寻了喹啉分子在S-Mo-Ni催化剂晶体表面催化加氢反应的过渡态,取得较好的效果。利用该方法可以确定复杂反应过渡态,从而为实验研究起理论指导作用。

A method to obtain the transition state of a chemical reaction was proposed in this paper by using the DDE (Dynamic Data Exchange) in the HyperChem that could be manipulated by the Visual Basic Application in the MS Excel. Specifically to speak, the Visual Basic Application in the MS Excel could control the reaction coordinates and reaction steps during the reaction simulation and then obtain the total potential energy curve along the reaction coordinates. Therefore, the transition state and activity energy A ΔE of the chemical reaction could be obtained. This method has been applied to explore the transition state for hydrogenation model of quinoline molecular over S - Mo - Ni catalyst surface and good results have been achieved. The transition state of complicated reactions can be conformed with the method, which can instruct experimental research.