Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (12): 1080-1085.doi: 10.3866/PKU.WHXB20001205

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Mechanisms for the Elimination Reaction of the Addition Radical Formed by Hydroxyl Radical with Trichloroethylene and Perchloroethylene

Zheng Xu-Xu, Xu Jiang-He, Lin Zhi-Hue, Tan Shi-Yu   

  1. Department of Chemistry,Yuzhou University,Chongqing 400033|College of Environment and Chemistry and Chemical Engineering,Chongqing University,Chongqing 400044
  • Received:2000-03-21 Revised:2000-06-19 Published:2000-12-15
  • Contact: Zheng Xu-Xu E-mail:zhengxux@email.cta.cq.cn

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Abstract:

The ab initio method atUHF/6-31G level is used to probe the reaction meaction mechanism of the elimination reaction of the addition radical formed by hydroxyl radical with Trichloroethylene and Perchloroethylene.The optimized transition state (TS) is tested by vibrational analysis,and the intrinsic reaction coordinate (IRC) calculations are performed.The reaction can proceed with eliminating a hydrogen chloride molecule to form an intermediate radical whose configuration is planar.The activation energy barrier is low,it is 79.84kJ mol-1 and 62.68kJ mol-1 respectively,both the elimination reactions under normal temperature and pressure are entropy increase,exothermal and Gibbs free energy ΔGΘ<Ο,that is,strongly spontaneous processes.

Key words: Hydroxyl radical, Trichloroethylene, Perchloroethylene, Addition intermediate radical, Elimination reaction, Ab initio