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Linear free energy relationships for dechlorination of aromatic chlorides by Pd/Fe
Yihui Liu1, Fenglin Yang, Jingwen Chen
1School of Chemical Engineering, Dalian University of Technology, Zhongshan Road 158, PR China.
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 logk=-1.63+1.46 x 10(-3)DeltaH(f)-7.69 x 10(-1)E(LUMO)where k stands for the dechlorination rate constants, DeltaH(f) is the standard heat of formation, and E(LUMO) is the energy of the lowest unoccupied molecular orbital. The Q(2)(cum) value of the model is 0.879, indicating good robustness and predictive power of the model.