Linear free energy relationships for dechlorination of aromatic chlorides by Pd/Fe

Yihui Liu, Fenglin Yang, Jingwen Chen, Lina Gao, Guohua Chen

Research output: Journal article publicationJournal articleAcademic researchpeer-review

15 Citations (Scopus)

Abstract

Reductive dechlorination rate constants for five chlorobenzenes in the presence of Pd/Fe as catalyst were determined experimentally. Linear free energy relationships (LFER) for the dechlorination rate constants of five chlorobenzenes and three chlorophenols were developed by partial least squares (PLS) regression based on quantum chemical parameters computed by PM3 Hamiltonian. The optimal LFER model obtained is log k = -1.63 + 1.46 × 10-3ΔHf- 7.69 × 10-1ELUMOwhere k stands for the dechlorination rate constants, AHfis the standard heat of formation, and ELUMOis the energy of the lowest unoccupied molecular orbital. The Qcum2value of the model is 0.879, indicating good robustness and predictive power of the model.
Original languageEnglish
Pages (from-to)1275-1279
Number of pages5
JournalChemosphere
Volume50
Issue number10
DOIs
Publication statusPublished - 1 Jan 2003
Externally publishedYes

Keywords

  • Aromatic chlorides
  • Dechlorination
  • LFER, PLS
  • Pd/Fe

ASJC Scopus subject areas

  • Environmental Chemistry
  • Chemistry(all)

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