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Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries
Huimin Zhao; Jingwen Chen; Xie Quan; Fenglin Yang; W.J.G.M.Peijnenburg; Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China
2001
Source PublicationCHEMOSPHERE
Volume44Issue:7Pages:1557-1563
AbstractIn this study, by the use of partial least squares (PLS) method and 26 quantum chemical descriptors computed by PM3 Hamiltonian, a quantitative structure-property relationship (QSPR) model was developed for reductive dehalogenation rate constants of 13 halogenated aliphatic compounds in sediment slurry under anaerobic conditions. The model can be used to explain the dehalogenation mechanism. Halogenated aliphatic compounds with great energy of the lowest unoccupied molecular orbital (E-lumo), total energy (TE), electronic energy (EE), the smallest bond order of the carbon-halogen bonds (BO) and the most positive net atomic charges on an atom of the molecule (q(+)) values tend to be reductively dehalogenated slow, whereas halogenated aliphatic compounds with high values of molecular weight (Mw), average molecular polarizability (a) and core-core repulsion energy (CCR) values tend to be reductively dehalogenated fastest. (C) 2001 Published by Elsevier Science Ltd.
KeywordReductive Dehalogenation Halogenated Aliphatic Hydrocarbons Qsprs Pm3 Rate Constants
DepartmentDalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China; State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China; Natl Inst Publ Hlth & Environm, Lab Ecotoxicol, NL-3720 BA Bilthoven, Netherlands
Subject AreaEnvironmental Sciences
Indexed BySCI
WOS IDWOS:000170630700004
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ihb.ac.cn/handle/152342/9950
Collection期刊论文
Corresponding AuthorChen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China
Recommended Citation
GB/T 7714
Huimin Zhao,Jingwen Chen,Xie Quan,et al. Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries[J]. CHEMOSPHERE,2001,44(7):1557-1563.
APA Huimin Zhao,Jingwen Chen,Xie Quan,Fenglin Yang,W.J.G.M.Peijnenburg,&Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China.(2001).Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries.CHEMOSPHERE,44(7),1557-1563.
MLA Huimin Zhao,et al."Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries".CHEMOSPHERE 44.7(2001):1557-1563.
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