Electrophilicity Indices for Peroxyl Radicals
作者： S. V. Puchkov , Yu. V. Nepomnyashchikh
DOI: 10.1134/S1990793118040310
关键词:
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 local of Taft inductive constants (σ*) substituents at the–OO• group.
harvard.edu
springer.com
sci-hub.se 参考文章(17)
D.C. Nonhebel, J. C. Walton, Free-Radical Chemistry: Structure and Mechanism ,(1974)
E. T. Denisov, Taissa G. Denisova, T. S. Pokidova, Handbook of Free Radical Initiators ,(2003)
D. D. Perrin, E. P. Serjeant, Boyd Dempsey, pKa prediction for organic acids and bases ,(1981)
A. N. Pudovik, S. K. Sarkar, Chemistry of organophosphorus compounds ,(1989)
Robert G. Parr, Density-functional theory of atoms and molecules ,(1989)
Evgenii T Denisov, Free radical addition: factors determining the activation energy Russian Chemical Reviews. ,vol. 69, pp. 153- 164 ,(2000) , 10.1070/RC2000V069N02ABEH000560
Artem R Cherkasov, Vladimir I Galkin, Rafael A Cherkasov, The problem of the quantitative evaluation of the inductive effect: correlation analysis Russian Chemical Reviews. ,vol. 65, pp. 641- 656 ,(1996) , 10.1070/RC1996V065N08ABEH000227
Rubarani P. Gangadharan, S. Sampath Krishnan, First Order Hyperpolarizabilities, NPA and Fukui Functions of Cyclohexanone by Density Functional Theory Method Acta Physica Polonica A. ,vol. 127, pp. 748- 752 ,(2015) , 10.12693/APHYSPOLA.127.748
T. G. Denisova, N. S. Emel'yanova, Transition State Geometry and Polar Effect in the Addition of Peroxyl Radicals to Olefins Kinetics and Catalysis. ,vol. 46, pp. 805- 811 ,(2005) , 10.1007/S10975-005-0139-Z
Yu. V. Nepomnyashchikh, S. V. Puchkov, A. L. Perkel’, O. I. Arnatskaya, Reactivity of the C-H bonds of methyl hexanoate toward the tert -butylperoxy radical Kinetics and Catalysis. ,vol. 53, pp. 155- 161 ,(2012) , 10.1134/S0023158412020085