• Jun Xi Liang

Articles written in Journal of Chemical Sciences

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

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.

• Journal of Chemical Sciences

Volume 135, 2023
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• Editorial Note on Continuous Article Publication

Posted on July 25, 2019