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
WOS标题词:
Science & Technology
; Life Sciences & Biomedicine
类目[WOS]:
Environmental Sciences
研究领域[WOS]:
Environmental Sciences & Ecology
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.
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
Recommended Citation:
Jingwen Chen; Xie Quan; Karl-Werner Schramm; Antonius Kettrup; Fenglin Yang.Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs,CHEMOSPHERE,2001,45(2):151-159
