| Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs | |
| Jingwen Chen; Xie Quan; Karl-Werner Schramm; Antonius Kettrup; Fenglin Yang; Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China | |
| 2001 | |
| Source Publication | CHEMOSPHERE
 |
| Volume | 45Issue:2Pages:151-159 |
| Abstract | 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. |
| Keyword | Photolysis Qspr Pcdds Water-acetonitrile Pls Quantum Chemical Descriptors |
| Department | Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China; GSF, Natl Res Ctr Environm & Hlth, Inst Ecol Chem, D-85764 Munich, Germany; State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China; State Key Lab Pollut Control & Resources Reuse, Nanjing 210093, Peoples R China; Tech Univ Munich, Dept Ecol Chem & Environm Analyt, D-85350 Freising Weihenstephan, Germany |
| Subject Area | Environmental Sciences |
| Indexed By | SCI |
| WOS ID | WOS:000170887100004 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ihb.ac.cn/handle/152342/9948 |
| Collection | 期刊论文 |
| Corresponding Author | Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China |
| Recommended Citation GB/T 7714 | Jingwen Chen,Xie Quan,Karl-Werner Schramm,et al. Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs[J]. CHEMOSPHERE,2001,45(2):151-159. |
| APA | Jingwen Chen,Xie Quan,Karl-Werner Schramm,Antonius Kettrup,Fenglin Yang,&Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China.(2001).Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs.CHEMOSPHERE,45(2),151-159. |
| MLA | Jingwen Chen,et al."Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs".CHEMOSPHERE 45.2(2001):151-159. |
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