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学科主题: Environmental Sciences
题名: Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries
作者: Zhao, HM; Chen, JW; Quan, X; Yang, FL; Peijnenburg, WJGM
通讯作者: Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China
关键词: reductive dehalogenation ; halogenated aliphatic hydrocarbons ; QSPRs ; PM3 ; rate constants
刊名: CHEMOSPHERE
发表日期: 2001-09-01
卷: 44, 期:7, 页:1557-1563
收录类别: SCI
文章类型: Article
部门归属: Dalian 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
WOS标题词: Science & Technology ; Life Sciences & Biomedicine
类目[WOS]: Environmental Sciences
研究领域[WOS]: Environmental Sciences & Ecology
摘要: In 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.
英文摘要: In 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.
关键词[WOS]: GEN-NOV ; BACTERIUM ; SLUDGE
语种: 英语
WOS记录号: WOS:000170630700004
ISSN号: 0045-6535
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.ihb.ac.cn/handle/152342/9950
Appears in Collections:中科院水生所知识产出(2009年前)_期刊论文

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作者单位: 1.Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China
2.State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China
3.Natl Inst Publ Hlth & Environm, Lab Ecotoxicol, NL-3720 BA Bilthoven, Netherlands

Recommended Citation:
Huimin Zhao; Jingwen Chen; Xie Quan; Fenglin Yang; W.J.G.M.Peijnenburg.Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries,CHEMOSPHERE,2001,44(7):1557-1563
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