Polychlorinated biphenyls: correlation between experimental data and quantum-chemical simulation

被引：5

作者：

Gorbunova, T. I. ^{[1
]}

Subbotina, Yu O. ^{[2
]}

Saloutin, V. I. ^{[1
]}

Chupakhin, O. N. ^{[1
]}

机构：

[1] Russian Acad Sci, Postovskii Inst Organ Synth, Ural Branch, Ekaterinburg 620990, Russia

[2] Ural Fed Univ, Ekaterinburg, Russia

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2014年 / 84卷 / 03期

基金：

俄罗斯基础研究基金会;

关键词：

REDUCTIVE DECHLORINATION; CONTAMINATED SOILS; METALLIC CALCIUM; PCBS; REACTIVITY; IRON; HYDRODECHLORINATION; BIODEGRADATION; DEGRADATION; REMEDIATION;

D O I：

10.1134/S107036321403013X

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In order to comprehend the data on reactivity of polychlorinated biphenyls of the Sovol mixture in nucleophilic substitution reactions we have performed quantum-chemical simulation using the RB3LYP\6-31G(d) gas phase approximation. Using the "Atoms-in-Molecules" approach, we have computed charges on the biphenyl carbon atoms adjacent to chlorine; furthermore, absolute chemical hardness and global electrophilicity index have been determined for the studied chlorobiphenyls. The calculated descriptors have been correlated with experimentally determined reactivity of the biphenyls in the hard acid-hard base nucleophilic reactions. The higher reactivity of more chlorinated substrates has been confirmed.

引用

页码：486 / 495

页数：10

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