脱卤拟球菌(CBDB1)脱氯途径的构效关系

卢桂宁; 陶雪琴; 党志; 黄伟林

环境化学

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卢桂宁, 陶雪琴, 党志, 黄伟林. 脱卤拟球菌(CBDB1)脱氯途径的构效关系[J]. 环境化学, 2010, 29(3): 444-449.

引用本文:

卢桂宁, 陶雪琴, 党志, 黄伟林. 脱卤拟球菌(CBDB1)脱氯途径的构效关系[J]. 环境化学, 2010, 29(3): 444-449.

LU Gui-ning, TAO Xue-qin, DANG Zhi, HUANG Wei-lin. STRUCTURE-ACTIVITY RELATIONSHIPS ON REDUCTIVE DECHLORINATION PATHWAYS OF AROMATIC ORGANO-CHLORINE COMPOUNDS CONDUCTED BY Dehalococcoides sp. CBDB1[J]. Environmental Chemistry, 2010, 29(3): 444-449.

Citation:

脱卤拟球菌(CBDB1)脱氯途径的构效关系

1.
华南理工大学环境科学与工程学院, 广州, 510006;
2.
罗格斯大学环境科学系, 新泽西, 08901;
3.
华南理工大学化学与化工学院, 广州, 510640;
4.
仲恺农业工程学院环境科学与工程学院, 广州, 510225
基金项目:
广东省科技厅国际合作项目(2007A050100023)

中国博士后科学基金(20090450864)

广东省自然科学基金(9351064101000001)

环境地球化学国家重点实验室开放基金

华南理工大学自然科学青年基金共同资助

STRUCTURE-ACTIVITY RELATIONSHIPS ON REDUCTIVE DECHLORINATION PATHWAYS OF AROMATIC ORGANO-CHLORINE COMPOUNDS CONDUCTED BY Dehalococcoides sp. CBDB1

1.
School of Environmental Science and Engineering, South China University of Technology, Guangzhou, 510006, China;
2.
Department of Environmental Sciences, Rutgers, The State University of New Jersey, New Brunswick, NJ, 08901, USA;
3.
School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, 510640, China;
4.
School of Environmental Science and Engineering, Zhongkai University of Agriculture and Engineering, Guangzhou, 510225, China
Fund Project:

摘要: 运用密度泛函理论在B3LYP/6-31G(d)水平下对多氯二苯并-对-二噁英(PCDDs)、氯苯和氯苯酚等分子进行计算,找到了一个可指示脱卤拟球菌Dehalococcoides sp.CBDB1降解转化PCDDs、氯苯和氯苯酚等有机氯污染物的脱氯途径和中间产物的参数氯原子电荷QCl(n).以QCl(n)作为理论探针可准确指示PCDDs、氯苯和氯苯酚被菌株CBDB1转化的主要脱氯中间产物,脱氯反应主要发生在含有最大QCl(n)的位置上.对于同一系列化合物,根据不同分子的最大QCl(n)数值,可判断该分子发生脱氯反应可能性的大小,QCl(n)过大或过小都不利于脱氯反应的进行.另外还可利用同一分子内不同氯原子间电荷大小的差异ΔQCl(n)推断存在第二种脱氯产物可能性的大小,ΔQ越小则同时存在两种脱氯中间产物的可能性越大.
- 芳香有机氯 /
- 脱卤拟球菌CBDB1 /
- 还原脱氯途径 /
- 理论探针
Abstract: Theoretical validation and proposition of the reductive biodechlorination pathways for aromatic organochlorine compounds conducted by Dehalococcoides sp.CBDB1 were studied.Density functional theory calculations were carried out at the B3LYP/6-31G(d)level for polychlorinated dibenzo-p-dioxins(PCDDs),chlorobenzenes and chlorophenols,and Mulliken atomic charges on chlorine atoms(QCl(n))were adopted as the probe of the dechlorination reaction activity.QCl(n) can correctly indicate the main dechlorination daughter products of PCDDs,chlorobenzenes and chlorophenols conducted by strain CBDB1.The dechlorination reaction favors elimination of the chlorine atoms having greater QCl(n).For a series compounds having similar structure,the maximal QCl(n) of each molecular can be used to estimate the reaction possibility of the compound:the maximal QCl(n) cannot be too large or too small to take biodechlorination reaction.In addition,the gap between maximal QCl(n) and the next maximal QCl(n) (ΔQCl(n)) of the same molecule can be used to estimate the existence of a secondary daughter product:the smaller of the ΔQCl(n),the more possible to form a secondary daughter product.
- aromatic organochlorine compounds /
- Dehalococcoides sp. CBDB1 /
- reductive dechlorination pathways /
- theoretical indicator

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卢桂宁, 陶雪琴, 党志, 黄伟林. 脱卤拟球菌(CBDB1)脱氯途径的构效关系[J]. 环境化学, 2010, 29(3): 444-449.

引用本文:

卢桂宁, 陶雪琴, 党志, 黄伟林. 脱卤拟球菌(CBDB1)脱氯途径的构效关系[J]. 环境化学, 2010, 29(3): 444-449.

Citation:

脱卤拟球菌(CBDB1)脱氯途径的构效关系

1. 华南理工大学环境科学与工程学院, 广州, 510006;
2. 罗格斯大学环境科学系, 新泽西, 08901;
3. 华南理工大学化学与化工学院, 广州, 510640;
4. 仲恺农业工程学院环境科学与工程学院, 广州, 510225

收稿日期: 2009-04-21

基金项目:

广东省科技厅国际合作项目(2007A050100023)

中国博士后科学基金(20090450864)

广东省自然科学基金(9351064101000001)

环境地球化学国家重点实验室开放基金

华南理工大学自然科学青年基金共同资助

关键词:

摘要: 运用密度泛函理论在B3LYP/6-31G(d)水平下对多氯二苯并-对-二噁英(PCDDs)、氯苯和氯苯酚等分子进行计算,找到了一个可指示脱卤拟球菌Dehalococcoides sp.CBDB1降解转化PCDDs、氯苯和氯苯酚等有机氯污染物的脱氯途径和中间产物的参数氯原子电荷QCl(n).以QCl(n)作为理论探针可准确指示PCDDs、氯苯和氯苯酚被菌株CBDB1转化的主要脱氯中间产物,脱氯反应主要发生在含有最大QCl(n)的位置上.对于同一系列化合物,根据不同分子的最大QCl(n)数值,可判断该分子发生脱氯反应可能性的大小,QCl(n)过大或过小都不利于脱氯反应的进行.另外还可利用同一分子内不同氯原子间电荷大小的差异ΔQCl(n)推断存在第二种脱氯产物可能性的大小,ΔQ越小则同时存在两种脱氯中间产物的可能性越大.

English Abstract

STRUCTURE-ACTIVITY RELATIONSHIPS ON REDUCTIVE DECHLORINATION PATHWAYS OF AROMATIC ORGANO-CHLORINE COMPOUNDS CONDUCTED BY Dehalococcoides sp. CBDB1

1. School of Environmental Science and Engineering, South China University of Technology, Guangzhou, 510006, China;
2. Department of Environmental Sciences, Rutgers, The State University of New Jersey, New Brunswick, NJ, 08901, USA;
3. School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, 510640, China;
4. School of Environmental Science and Engineering, Zhongkai University of Agriculture and Engineering, Guangzhou, 510225, China

Received Date: 2009-04-21

Fund Project:

Keywords:

Abstract: Theoretical validation and proposition of the reductive biodechlorination pathways for aromatic organochlorine compounds conducted by Dehalococcoides sp.CBDB1 were studied.Density functional theory calculations were carried out at the B3LYP/6-31G(d)level for polychlorinated dibenzo-p-dioxins(PCDDs),chlorobenzenes and chlorophenols,and Mulliken atomic charges on chlorine atoms(QCl(n))were adopted as the probe of the dechlorination reaction activity.QCl(n) can correctly indicate the main dechlorination daughter products of PCDDs,chlorobenzenes and chlorophenols conducted by strain CBDB1.The dechlorination reaction favors elimination of the chlorine atoms having greater QCl(n).For a series compounds having similar structure,the maximal QCl(n) of each molecular can be used to estimate the reaction possibility of the compound:the maximal QCl(n) cannot be too large or too small to take biodechlorination reaction.In addition,the gap between maximal QCl(n) and the next maximal QCl(n) (ΔQCl(n)) of the same molecule can be used to estimate the existence of a secondary daughter product:the smaller of the ΔQCl(n),the more possible to form a secondary daughter product.

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脱卤拟球菌(CBDB1)脱氯途径的构效关系

STRUCTURE-ACTIVITY RELATIONSHIPS ON REDUCTIVE DECHLORINATION PATHWAYS OF AROMATIC ORGANO-CHLORINE COMPOUNDS CONDUCTED BY Dehalococcoides sp. CBDB1

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脱卤拟球菌(CBDB1)脱氯途径的构效关系

English Abstract

STRUCTURE-ACTIVITY RELATIONSHIPS ON REDUCTIVE DECHLORINATION PATHWAYS OF AROMATIC ORGANO-CHLORINE COMPOUNDS CONDUCTED BY Dehalococcoides sp. CBDB1

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