STABILIZATION ENERGIES AND STRUCTURES OF SUBSTITUTED METHYL RADICALS
STABILIZATION ENERGIES AND STRUCTURES OF SUBSTITUTED METHYL RADICALS
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DOI：
10.1021/jo00390a019
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发表时间：
1987-07-10
影响因子：
3.6
通讯作者：
ZERCHER, C
中科院分区：
文献类型：
--
作者：
PASTO, DJ;KRASNANSKY, R;ZERCHER, C
在UHF和ROHF 4- 31 G水平上计算了大量取代甲基自由基和甲烷的能量和结构。根据等键反应XnCHg_n + CH 4-* XnCH 4_n + CH 3计算了各种取代基的自由基稳定化能（RSE）。这些RSE的比较与其他自由基稳定尺度和各种类型的实验数据来自自由基反应，并提供了一个尺度，用于评估thedegree取代基稳定的自由基形成反应。
The energies andstructures of a large number of substituted methyl radicals and methaneshave been calculated at the fully geometry optimized UHF and ROHF 4-31G levels. The radical stabilization energies (RSE’s) of the various substituents have been calculated according to the isodesmic reaction X „CHg_ „+ CH4—* XnCH4_ „+ CH3. TheseRSE’s are compared with other radical stabilization scales and with varioustypes of experimental data derived from radical reactions and provide a scale for evaluating theextent of substituent stabilization in radical-forming reactions.