Relationship between molecular structure and the degradation of chlorophenols by iron nanoparticles - 文章详情页

作者：

Cheng, Rong (Cheng, Rong.) | Qi, Daoduo (Qi, Daoduo.) | Wang, Jianlong (Wang, Jianlong.)

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EI Scopus PKU CSCD

摘要：

Chlorophenols　are　intractable,　priority　pollutants.　The　relationship　between　the　molecular　structure　and　the　chlorophenols　degradation　was　investigated　by　iron　nanoparticles.　The　nanoparticles　were　used　to　degrade　five　kinds　of　chlorophenols,　with　the　reaction　rate　constants　were　measured　for　the　same　experimental　conditions.　Then　molecular　structure　parameters　were　calculated　with　the　MOPAC　pro9.0　code　built　in　Chemoffice2005.　The　quantitative　structure　property　relationship　model　was　developed　by　linear　regression.　The　results　show　that　the　reaction　rate　constants　are　related　to　the　molecule　nature,　with　the　square　of　difference　between　the　lowest　unoccupied　molecular　orbital　energy　and　the　highest　occupied　molecular　orbital　energy　as　the　most　significant　factor　of　a　linear　relationship.

关键词：

Dechlorination Iron Molecular orbitals Molecular structure Nanoparticles Phenols Rate constants

作者机构：

[ 1 ] [Cheng, Rong]Laboratory of Environmental Technology, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China
[ 2 ] [Qi, Daoduo]College of Environmental and Energy Engineering, Beijing University of Technology, Beijing 100124, China
[ 3 ] [Wang, Jianlong]Laboratory of Environmental Technology, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China

通讯作者信息：

电子邮件地址：

wangjl@tsinghua.edu.cn

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