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 Publications and Reviews › RGC 21 - Publication in refereed journal › 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
Journal	Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology
Volume	40
Issue number	3
Publication status	Published - May 2000
Externally published	Yes

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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",

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]. ",

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journal = "Dalian Ligong Daxue Xuebao/Journal of 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, 05.2000, p. 301-304.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › 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

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 - 2000/5

Y1 - 2000/5

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 - RGC 21 - Publication in refereed journal

SN - 1000-8608

VL - 40

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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

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