Study on quantitative structure-properties relationship for catalytic dechlorination of chlorinated aromatic hydrocarbons

Yihui Liu, Xie Quan, Jingwei Chen, Fanglin Yang, Guohua Chen

Research output: Journal article publicationJournal articleAcademic researchpeer-review

3 Citations (Scopus)

Abstract

The catalytic dechlorination of eight chlorinated aromatic hydrocarbons (CAH) by palladium/iron (Pd/Fe) was studied to draw the reaction rate constant (k). It is found that k is different with different structural molecule. Quantum chemical descriptors, used as the molecular structural descriptors of CAH, were calculated by PM3 algorithm. Moreover, the quantitative structure-properties relationship (QSPR) model for dechlorination was obtained by the simple regression analysis. Experiments show that the molecular structures of the compounds is the decisive factor of the reaction rate of catalytic dechlorination.
Original languageEnglish
Pages (from-to)301-304
Number of pages4
JournalDalian Ligong Daxue Xuebao/Journal of Dalian University of Technology
Volume40
Issue number3
Publication statusPublished - 1 May 2000
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)
  • Applied Mathematics

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