Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries
文献类型：期刊论文
| 作者 | Zhao, HM; Chen, JW; Quan, X; Yang, FL; Peijnenburg, WJGM |
| 刊名 | CHEMOSPHERE
 |
| 出版日期 | 2001-09-01 |
| 卷号 | 44期号:7页码:1557-1563 |
| 关键词 | reductive dehalogenation halogenated aliphatic hydrocarbons QSPRs PM3 rate constants |
| ISSN号 | 0045-6535 |
| 通讯作者 | Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China |
| 中文摘要 | 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. |
| 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. |
| WOS标题词 | Science & Technology ; Life Sciences & Biomedicine |
| 学科主题 | Environmental Sciences |
| 类目[WOS] | Environmental Sciences |
| 研究领域[WOS] | Environmental Sciences & Ecology |
| 关键词[WOS] | GEN-NOV ; BACTERIUM ; SLUDGE |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000170630700004 |
| 公开日期 | 2010-10-13 |
| 源URL | [http://ir.ihb.ac.cn/handle/152342/9950]  |
| 专题 | 水生生物研究所_中科院水生所知识产出（2009年前）_期刊论文 |
| 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 |
| 推荐引用方式 GB/T 7714 | Zhao, HM,Chen, JW,Quan, X,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 | Zhao, HM,Chen, JW,Quan, X,Yang, FL,&Peijnenburg, WJGM.(2001).Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries.CHEMOSPHERE,44(7),1557-1563. |
| MLA | Zhao, HM,et al."Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries".CHEMOSPHERE 44.7(2001):1557-1563. |
入库方式： OAI收割
来源：水生生物研究所
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