中国科学院生态环境研究中心机构知识库
Advanced  
RCEES OpenIR  > 环境化学与生态毒理学国家重点实验室  > 期刊论文
题名: Chlorination pattern effect on thermodynamic parameters and environmental degradability for C10-SCCPs: Quantum chemical calculation based on virtual combinational library
作者: Yuzhen Sun; Wenxiao Pan; Yuan Lin; Jianjie Fu;Aiqian Zhang
刊名: J O U R N A L O F E N V I R O N M E N T A L S C I E N C E S
出版日期: 2016
卷号: 39, 期号:0, 页码:184-197
英文摘要:     Short-chain chlorinated paraffins (SCCPs) are still controversial candidates for inclusion in
the Stockholm Convention. The inherent mixture nature of SCCPs makes it rather difficult
to explore their environmental behaviors. A virtual molecule library of 42,720 C10-SCCP
congeners covering the full structure spectrum was constructed. We explored the structural
effects on the thermodynamic parameters and environmental degradability of C10-SCCPs
through semi-empirical quantum chemical calculations. The thermodynamic properties
were acquired using the AM1 method, and frontier molecular orbital analysis was carried
out to obtain the EHOMO, ELUMO and ELUMO–EHOMO for degradability exploration at the same level. The influence of the chlorination degree (NCl) on the relative stability and
environmental degradation was elucidated. A novel structural descriptor, μ, was proposed
to measure the dispersion of the chlorine atoms within a molecule. There were significant
correlations between thermodynamic values and NCl, while the reported NCl-dependent
pollution profile of C10-SCCPs in environmental samples was basically consistent with the
predicted order of formation stability of C10-SCCP congeners. In addition, isomers with large
μ showed higher relative stability than those with small μ. This could be further verified by
the relationship between μ and the reactivity of nucleophilic substitution and UOH attack
respectively. The C10-SCCP congeners with less Cl substitution and lower dispersion degree
are susceptible to environmental degradation via nucleophilic substitution and hydroxyl
radical attack, while direct photolysis of C10-SCCP congeners cannot readily occur due to the large ELUMO–EHOMO values. The chlorination effect and the conclusions were further checked with appropriate density functional theory (DFT) calculations.
内容类型: 期刊论文
URI标识: http://ir.rcees.ac.cn/handle/311016/37063
Appears in Collections:环境化学与生态毒理学国家重点实验室_期刊论文

Files in This Item: Download All
File Name/ File Size Content Type Version Access License
Chlorination pattern effect on thermodynamic parameters and environmental degradability for C_(10)-SCCPs Quantum chemical calculation based on virtual combinational library.pdf(1754KB)期刊论文作者接受稿开放获取View Download

Recommended Citation:
Yuzhen Sun; Wenxiao Pan; Yuan Lin; Jianjie Fu;Aiqian Zhang. Chlorination pattern effect on thermodynamic parameters and environmental degradability for C10-SCCPs: Quantum chemical calculation based on virtual combinational library[J]. J O U R N A L O F E N V I R O N M E N T A L S C I E N C E S,2016,39(0):184-197.
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[Yuzhen Sun; Wenxiao Pan; Yuan Lin; Jianjie Fu;Aiqian Zhang]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[Yuzhen Sun; Wenxiao Pan; Yuan Lin; Jianjie Fu;Aiqian Zhang]‘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: Chlorination pattern effect on thermodynamic parameters and environmental degradability for C_(10)-SCCPs Quantum chemical calculation based on virtual combinational library.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 © 2007-2017  中国科学院生态环境研究中心 - Feedback
Powered by CSpace