Substituem effects on O-H and S-H bond dissociation enthalpies of disubstituted phenols and thiophenols

Daniel J.V.A. Dos Santos, Ana S. Newton, Raul Bernardino, Rita C. Guedes

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

The O-H and S-H homolytic bond dissociation enthalpies of a set of disubstituted phenols and thiophenols (NH2, OH, CH3, Cl, CF3, and NO2) have been computed by a density functional theory procedure with the 6-311++G(d,p) basis set. A very good agreement between our results and available experimental ones is observed. The effect of substituents on structure, charges and BDEs are investigated and their correlation with Hammett parameters is studied.

Original languageEnglish
Pages (from-to)754-761
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume108
Issue number4
DOIs
Publication statusPublished - 15 Mar 2008
Externally publishedYes

Keywords

  • Antioxidant
  • Bond dissociation enthalpies
  • DFT
  • Disubstituted
  • Phenol
  • Thiophenol

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