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 Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

18 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^-3ΔH_f - 7.69 × 10^-1E_LUMO where k stands for the dechlorination rate constants, AH_f is the standard heat of formation, and E_LUMO is the energy of the lowest unoccupied molecular orbital. The Q_cum² value of the model is 0.879, indicating good robustness and predictive power of the model. © 2003 Elsevier Science Ltd. All rights reserved.

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

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Research Keywords

Aromatic chlorides
Dechlorination
LFER, PLS
Pd/Fe

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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 × 10-1ELUMO where k stands for the dechlorination rate constants, AHf is the standard heat of formation, and ELUMO is the energy of the lowest unoccupied molecular orbital. The Qcum2 value of the model is 0.879, indicating good robustness and predictive power of the model. {\textcopyright} 2003 Elsevier Science Ltd. All rights reserved.",

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

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

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

year = "2003",

month = mar,

doi = "10.1016/S0045-6535(02)00848-2",

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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

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2003/3

Y1 - 2003/3

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 × 10-1ELUMO where k stands for the dechlorination rate constants, AHf is the standard heat of formation, and ELUMO is the energy of the lowest unoccupied molecular orbital. The Qcum2 value of the model is 0.879, indicating good robustness and predictive power of the model. © 2003 Elsevier Science Ltd. All rights reserved.

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 × 10-1ELUMO where k stands for the dechlorination rate constants, AHf is the standard heat of formation, and ELUMO is the energy of the lowest unoccupied molecular orbital. The Qcum2 value of the model is 0.879, indicating good robustness and predictive power of the model. © 2003 Elsevier Science Ltd. All rights reserved.

KW - Aromatic chlorides

KW - Dechlorination

KW - LFER, PLS

KW - Pd/Fe

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UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-0037371036&origin=recordpage

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

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

M3 - RGC 21 - Publication in refereed journal

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

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Research Keywords

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