Electrophilicity Indices for Peroxyl Radicals

被引：4

作者：

Puchkov, S. V. ^{[1
,2
]}

Nepomnyashchikh, Yu. V. ^{[1
,2
]}

机构：

[1] Gorbachev Kuzbass State Tech Univ, Kemerovo, Russia

[2] Gorbachev Kuzbass State Tech Univ, Inst Chem & Petr Gas Technol, Kemerovo, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2018年 / 12卷 / 05期

关键词：

electrophilicity indices; peroxyl radicals;

D O I：

10.1134/S1990793118040310

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

In this work, electrophilicity indices are calculated for 50 peroxyl radicals with density-functional theory (B3LYP hybrid functional and the 6-311+G(d,p) basis set). There is a relationship between general and local electrophilicity indices of peroxyl radicals and Taft inductive constants (sigma*) of the substituents at the-OO center dot group.

引用

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页码：904 / 907

页数：4

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