Substituent effects on thermochemical properties of free radicals. New substituent scales for C-centered radicals
Substituent effects on thermochemical properties of free radicals. New substituent scales for C-centered radicals
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DOI：
10.1021/ci980330r
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发表时间：
1998-11-01
期刊：
影响因子：
--
通讯作者：
Jonsson, M
中科院分区：
文献类型：
--
作者：
Cherkasov, A;Jonsson, M
In this work, we have analyzed substituent effects on ionization potentials and electron affinities of C-centered radicals in terms of operational atomic contributions. The analysis was based on ionization potential data for 48 C-centered radicals and electron affinity data for 20 C-centered radicals. For both sets of data, the correlation between predicted numbers and experimental data was good (R = 0.98). Based on these operational atomic parameters, additive substituent constants have also been derived, and equations for prediction of ionization potentials and electron affinities of C-centered radicals are presented.
