論文

査読有り
2013年2月15日

Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions

International Journal of Quantum Chemistry
  • Nobuaki Tanaka
  • ,
  • Shigeo Itoh
  • ,
  • Hiromasa Nishikiori

113
4
開始ページ
418
終了ページ
422
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1002/qua.24022

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.

リンク情報
DOI
https://doi.org/10.1002/qua.24022
ID情報
  • DOI : 10.1002/qua.24022
  • ISSN : 0020-7608
  • ISSN : 1097-461X
  • SCOPUS ID : 84872904802

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