The Internal Relation between Quantum Chemical Descriptors and Empirical Constants of Polychlorinated Compounds

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成果类型：

期刊论文

作者：

Fei, Jiangchi;Mao, Qiming;Peng, Lu;Ye, Tiantian;Yang, Yuan*;...

通讯作者：

Yang, Yuan;Luo, Shuang

作者机构：

[Fei, Jiangchi] Cent S Univ, Sch Met & Environm, Inst Environm Engn, Changsha 410083, Hunan, Peoples R China.

[Yang, Y; Luo, S; Mao, Qiming; Yang, Yuan; Luo, Shuang] Hunan Agr Univ, Coll Resources & Environm, Changsha 410128, Hunan, Peoples R China.

[Peng, Lu] Jishou Univ, Coll Biol & Environm Sci, Jishou 416000, Peoples R China.

[Ye, Tiantian] Minist Environm Protect, South China Inst Environm Sci, Guangzhou 510655, Guangdong, Peoples R China.

通讯机构：

[Yang, Y; Luo, S] H

Hunan Agr Univ, Coll Resources & Environm, Changsha 410128, Hunan, Peoples R China.

语种：

英文

关键词：

Hammett constant;meta-position;prediction model;quantum chemical descriptor

期刊：

Molecules

ISSN：

1420-3049

年：

2018

卷：

期：

DOI：

10.3390/molecules23112935

基金类别：

National Nature Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [21806035]; National key research and development plan [2016YFC0403000]

机构署名：

本校为通讯机构

院系归属：

资源环境学院

摘要：

Quantum chemical descriptors and empirical parameters are two different types of chemical parameters that play the fundamental roles in chemical reactivity and model development. However, previous studies have lacked detail regarding the relationship between quantum chemical descriptors and empirical constants. We selected polychlorinated biphenyls (PCBs) as an object to investigate the intrinsic correlation between 16 quantum chemical descriptors and Hammett constants. The results exhibited extremely high linearity for Sigma sigma(+)(o,m,p) with Q(xx/yy/zz), alpha and E-HOMO based on the meta...

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The Internal Relation between Quantum Chemical Descriptors and Empirical Constants of Polychlorinated Compounds

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