A method to obtain the transition state by using HyperChem
Zheng Tracy Ke · Jisuanji yu yingyong huaxue · 2003
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.