Study on quantitative structure-properties relationship for catalytic dechlorination of chlorinated aromatic hydrocarbons

Yihui Liu; Xie Quan; Jingwei Chen; Fanglin Yang; Guohua Chen

Study on quantitative structure-properties relationship for catalytic dechlorination of chlorinated aromatic hydrocarbons

Yihui Liu, Xie Quan, Jingwei Chen, Fanglin Yang, Guohua Chen

Research output: Journal article publication › Journal article › Academic research › peer-review

Abstract

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.

Original language	English
Pages (from-to)	301-304
Number of pages	4
Journal	Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology
Volume	40
Issue number	3
Publication status	Published - 1 May 2000
Externally published	Yes

ASJC Scopus subject areas

General Engineering
General Physics and Astronomy
Applied Mathematics

Cite this

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title = "Study on quantitative structure-properties relationship for catalytic dechlorination of chlorinated aromatic hydrocarbons",

abstract = "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.",

author = "Yihui Liu and Xie Quan and Jingwei Chen and Fanglin Yang and Guohua Chen",

year = "2000",

month = may,

day = "1",

language = "English",

volume = "40",

pages = "301--304",

journal = "Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology",

issn = "1000-8608",

publisher = "Dalian University of Technology",

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Study on quantitative structure-properties relationship for catalytic dechlorination of chlorinated aromatic hydrocarbons. / Liu, Yihui; Quan, Xie; Chen, Jingwei et al.
In: Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology, Vol. 40, No. 3, 01.05.2000, p. 301-304.

Research output: Journal article publication › Journal article › Academic research › peer-review

TY - JOUR

T1 - Study on quantitative structure-properties relationship for catalytic dechlorination of chlorinated aromatic hydrocarbons

AU - Liu, Yihui

AU - Quan, Xie

AU - Chen, Jingwei

AU - Yang, Fanglin

AU - Chen, Guohua

PY - 2000/5/1

Y1 - 2000/5/1

N2 - 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.

AB - 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.

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M3 - Journal article

SN - 1000-8608

VL - 40

SP - 301

EP - 304

JO - Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology

JF - Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology

IS - 3

ER -

Study on quantitative structure-properties relationship for catalytic dechlorination of chlorinated aromatic hydrocarbons

Abstract

ASJC Scopus subject areas

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