中国科学院水生生物研究所机构知识库
Advanced  
IHB OpenIR  > 中科院水生所知识产出(2009年前)  > 期刊论文
学科主题: Environmental Sciences
题名: Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs
作者: Jingwen Chen ; Xie Quan ; Karl-Werner Schramm ; Antonius Kettrup ; Fenglin Yang
通讯作者: Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China
关键词: photolysis ; QSPR ; PCDDs ; water-acetonitrile ; PLS ; quantum chemical descriptors
刊名: CHEMOSPHERE
发表日期: 2001
卷: 45, 期:2, 页:151-159
收录类别: SCI
部门归属: 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
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记录号: WOS:000170887100004
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.ihb.ac.cn/handle/152342/9948
Appears in Collections:中科院水生所知识产出(2009年前)_期刊论文

Files in This Item:
File Name/ File Size Content Type Version Access License
Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs.pdf(157KB)----开放获取--View 联系获取全文

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
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[Jingwen Chen]'s Articles
[Xie Quan]'s Articles
[Karl-Werner Schramm]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[Jingwen Chen]‘s Articles
[Xie Quan]‘s Articles
[Karl-Werner Schramm]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
Add to CiteULike Add to Connotea Add to Del.icio.us Add to Digg Add to Reddit
文件名: Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs.pdf
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Copyright © 2007-2016  中国科学院水生生物研究所 - Feedback
Powered by CSpace