Email this article Electrophilicity Indices for Peroxyl Radicals
- Authors: Puchkov S.V.1,2, Nepomnyashchikh Y.V.1,2
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Affiliations:
- Gorbachev Kuzbass State Technical University
- Institute of Chemical and Petroleum-Gas Technologies
- Issue: Vol 12, No 5 (2018)
- Pages: 904-907
- Section: Electric and Magnetic Properties of Materials
- URL: https://journal-vniispk.ru/1990-7931/article/view/201142
- DOI: https://doi.org/10.1134/S1990793118040310
- ID: 201142
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Abstract
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 (σ*) of the substituents at the–OO• group.
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About the authors
S. V. Puchkov
Gorbachev Kuzbass State Technical University; Institute of Chemical and Petroleum-Gas Technologies
Author for correspondence.
Email: psv.toos@kuzstu.ru
Russian Federation, Kemerovo; Kemerovo
Yu. V. Nepomnyashchikh
Gorbachev Kuzbass State Technical University; Institute of Chemical and Petroleum-Gas Technologies
Email: psv.toos@kuzstu.ru
Russian Federation, Kemerovo; Kemerovo
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