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.
|Number of pages||4|
|Journal||Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology|
|Publication status||Published - 1 May 2000|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Applied Mathematics