SEARCH

SEARCH BY CITATION

Keywords:

  • DFT calculation;
  • terephthalate dianion;
  • H-atom abstraction;
  • OH addition;
  • transition state theory

Abstract

The addition and abstraction reactions of OH radicals with terephthalate dianions are investigated by density functional theory calculations that include solvent effects. Geometry optimizations of the reactants, products, and transition state species are performed for the potential reaction paths. For the addition reactions, those targeting the ipso- and ortho-carbons are predicted to be exoergic. The H-atom abstraction reaction is also predicted to be exoergic. On the basis of the rate constants calculated by means of the transition state theory, the H-atom abstraction reaction is determined to be the thermochemically favored path. © 2012 Wiley Periodicals, Inc.