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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 PublicationCHEMOSPHERE
Volume45Issue:2Pages:151-159
AbstractBy 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.
KeywordPhotolysis Qspr Pcdds Water-acetonitrile Pls Quantum Chemical Descriptors
DepartmentDalian 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 AreaEnvironmental Sciences
Indexed BySCI
WOS IDWOS:000170887100004
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ihb.ac.cn/handle/152342/9948
Collection期刊论文
Corresponding AuthorChen, 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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