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

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

doi:10.1016/S0045-6535(02)00848-2

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 publication › Journal article › Academic research › peer-review

17 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 language	English
Pages (from-to)	1275-1279
Number of pages	5
Journal	Chemosphere
Volume	50
Issue number	10
DOIs	https://doi.org/10.1016/S0045-6535(02)00848-2
Publication status	Published - 1 Jan 2003
Externally published	Yes

Keywords

Aromatic chlorides
Dechlorination
LFER, PLS
Pd/Fe

ASJC Scopus subject areas

Environmental Chemistry
General Chemistry

More information

10.1016/S0045-6535(02)00848-2

Cite this

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title = "Linear free energy relationships for dechlorination of aromatic chlorides by Pd/Fe",

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.",

keywords = "Aromatic chlorides, Dechlorination, LFER, PLS, Pd/Fe",

author = "Yihui Liu and Fenglin Yang and Jingwen Chen and Lina Gao and Guohua Chen",

year = "2003",

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TY - JOUR

T1 - Linear free energy relationships for dechlorination of aromatic chlorides by Pd/Fe

AU - Liu, Yihui

AU - Yang, Fenglin

AU - Chen, Jingwen

AU - Gao, Lina

AU - Chen, Guohua

PY - 2003/1/1

Y1 - 2003/1/1

N2 - 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.

AB - 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.

KW - Aromatic chlorides

KW - Dechlorination

KW - LFER, PLS

KW - Pd/Fe

UR - http://www.scopus.com/inward/record.url?scp=0037371036&partnerID=8YFLogxK

U2 - 10.1016/S0045-6535(02)00848-2

DO - 10.1016/S0045-6535(02)00848-2

M3 - Journal article

C2 - 12586159

SN - 0045-6535

VL - 50

SP - 1275

EP - 1279

JO - Chemosphere

JF - Chemosphere

IS - 10

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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