Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (11): 1364-1368.doi: 10.3866/PKU.WHXB20041115

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Kinetics of Synthetic of Cl- Type Hydrotalcitelike with Coprecipitation Reaction

Han Xiang-Yun;Wang Zun-Yao;Wang Lian-Sheng;Yang Chun-Sheng;Yu Bin   

  1. School of Sciences, Nanjing University of Technology, Nanjing 210009;School of the Environment, Nanjing University, Nanjing 210093;Department of Chemical Engineering, Yancheng Institute of Technology, Yancheng 224003
  • Received:2004-04-16 Revised:2004-07-15 Published:2004-11-15
  • Contact: Wang Zun-Yao

Abstract: The gas phase reaction mechanism of F2+2HI=2HF+I2 has been investigated by B3LYP and MP2 all at 3-21G** base, and a series of four-centred and three-centred transition states have been obtained. The following result is achieved by comparing the activation energy of six reaction paths, i.e. the activation energies of the bimolecular elementary reactions F2+HI→HF+IF and IF+HI→I2+HF are less than the dissociation energy of F2, HI and IF. It is thus theoretically proved that the title reaction occurs more easily in the bimolecular form with two medium steps.

Key words: Fluorine, Hydrogen iodide, B3LYP, MP2, Transition state, Reaction mechanism, Bimolicular reaction