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.
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页码：904 / 907
页数：4
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