Linear free energy relationships for dechlorination of aromatic chlorides by Pd/Fe期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

按检索

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

Authors:	Liu Yihui Yang Fenglin Chen Jingwen Gao Lina Chen Guohua

Institution:	^a School of Chemical Engineering, Dalian University of Technology, Zhongshan Road 158, Dalian 116012, PR China ^b School of Environmental Science and Technology, Dalian University of Technology, Linggong Road 2, Dalian 116023, PR China ^c Department of Chemical Engineering, Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, 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+1.46×10^?3ΔH_f?7.69×10^?1E_LUMO where k stands for the dechlorination rate constants, ΔH_f is the standard heat of formation, and E_LUMO is the energy of the lowest unoccupied molecular orbital. The Q²_cum value of the model is 0.879, indicating good robustness and predictive power of the model.

Keywords:	Dechlorination Aromatic chlorides Pd/Fe LFER PLS
本文献已被 ScienceDirect PubMed 等数据库收录！