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    • Theoretical study of the reactivity trends in the Cl-abstraction reactions of CHCl3 + CHX·−/CX$_2^{·−}$ (X = Cl, Br and I)

      Jun Xi Liang Zhi Yuan Geng Yong Cheng Wang

      Volume 123 Issue 5 September 2011 pp 755-763

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/123/05/0755-0763

    • Keywords

       

      Carbene radical anion; Cl-abstraction reaction; second-order Møller-Plesset perturbation theory (UMP2).

    • Abstract

       

      To better understand how and to what extent the halosubstituted carbene radical anions effect the chlorine abstraction of CHCl3, a detailed theoretical investigation has been performed at the UMP2/6-311++G (d, p)/RECP level of theory. The model system CHCl3+CHX·−/CX$^{·−}_2$ (X = Cl, Br, and I) has been chosen for the present study. According to the detailed discussions of geometries and energetics of the optimized stationary points, our theoretical findings suggest that the Cl-abstraction reactions by CHX·− are energetically favourable, indicating the less massive substitution X in CHX·− the easier abstraction reaction, as compared to those by CX$^{·−}_2$, which are energetically unfavourable and would be endothermic.

    • Author Affiliations

       

      Jun Xi Liang1 Zhi Yuan Geng2 Yong Cheng Wang2

      1. College of Chemical Engineering, Northwest University for Nationalities, Lanzhou, Gansu 730030, People’s Republic of China
      2. Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Key Laboratory of Eco-environment-related Polymer Materials; Ministry of Education, Northwest Normal University, Lanzhou, Gansu 730070, People’s Republic of China

    • Dates

       
      Published
      September 2011
      Manuscript received
      13 October 2010
      Manuscript revised
      27 August 2011
      Accepted
      8 September 2011

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