Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs
文献类型：期刊论文
| 作者 | Chen, JW; Quan, X; Schramm, KW; Kettrup, A; Yang, FL |
| 刊名 | CHEMOSPHERE
 |
| 出版日期 | 2001-10-01 |
| 卷号 | 45期号:2页码:151-159 |
| 关键词 | photolysis QSPR PCDDs water-acetonitrile PLS quantum chemical descriptors |
| ISSN号 | 0045-6535 |
| 通讯作者 | Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China |
| 中文摘要 | By the use of partial least squares (PLS) method and 27 quantum chemical descriptors computed by PM3 Hamiltonian, a statistically significant QSPR were obtained for direct photolysis quantum yields (Y) of selected Polychlorinated dibenzo-p-dioxins (PCDDs). The QSPR can be used for prediction. The direct photolysis quantum yields of the PCDDs are dependent on the number of chlorine atoms bonded with the parent structures, the character of the carbon-oxygen bonds, and molecular polarity. Increasing bulkness and polarity of PCDDs lead to decrease of log Y values. Increasing the frontier molecular orbital energies (E-lumo and E-homo) and heat of formation (HOF) values leads to increase of log Y values. (C) 2001 Elsevier Science Ltd. All rights reserved. |
| 英文摘要 | By the use of partial least squares (PLS) method and 27 quantum chemical descriptors computed by PM3 Hamiltonian, a statistically significant QSPR were obtained for direct photolysis quantum yields (Y) of selected Polychlorinated dibenzo-p-dioxins (PCDDs). The QSPR can be used for prediction. The direct photolysis quantum yields of the PCDDs are dependent on the number of chlorine atoms bonded with the parent structures, the character of the carbon-oxygen bonds, and molecular polarity. Increasing bulkness and polarity of PCDDs lead to decrease of log Y values. Increasing the frontier molecular orbital energies (E-lumo and E-homo) and heat of formation (HOF) values leads to increase of log Y values. (C) 2001 Elsevier Science Ltd. All rights reserved. |
| 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] | DIBENZO-PARA-DIOXINS ; PHOTOHYDROLYSIS QUANTUM YIELDS ; SUBSTITUTED AROMATIC HALIDES ; P-DIOXINS ; SUNLIGHT ; PHOTODEGRADATION ; IDENTIFICATION ; WATERS ; RATES |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000170887100004 |
| 公开日期 | 2010-10-13 |
| 源URL | [http://ir.ihb.ac.cn/handle/152342/9948]  |
| 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.GSF, Natl Res Ctr Environm & Hlth, Inst Ecol Chem, D-85764 Munich, Germany 3.State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China 4.State Key Lab Pollut Control & Resources Reuse, Nanjing 210093, Peoples R China 5.Tech Univ Munich, Dept Ecol Chem & Environm Analyt, D-85350 Freising Weihenstephan, Germany |
| 推荐引用方式 GB/T 7714 | Chen, JW,Quan, X,Schramm, KW,et al. Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs[J]. CHEMOSPHERE,2001,45(2):151-159. |
| APA | Chen, JW,Quan, X,Schramm, KW,Kettrup, A,&Yang, FL.(2001).Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs.CHEMOSPHERE,45(2),151-159. |
| MLA | Chen, JW,et al."Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs".CHEMOSPHERE 45.2(2001):151-159. |
入库方式： OAI收割
来源：水生生物研究所
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