A comparison of orbital interactions in the additions of phosphonyl and acyl radicals to double bonds
A comparison of orbital interactions in the additions of phosphonyl and acyl radicals to double bonds
复制标题
DOI：
10.1039/b714597g
复制
发表时间：
2008-01-01
影响因子：
3.2
通讯作者：
Schiesser, Carl H.
中科院分区：
文献类型：
--
作者：
Krenske, Elizabeth H.;Schiesser, Carl H.
在CCSD（T）/aug-cc-pVDZ//BHandHLYP/6- 311 G ** 水平上计算了H_2P（=O）（中心点）和HC（=O）（中心点）自由基与烯烃的加成能垒，结果表明这两种自由基都表现出两亲性.对于HC（=O）（中心点）自由基，由于π *（C=O）类型的次级轨道相互作用，
Calculation of the barriers for addition of the H2P(=O)(center dot) and HC(=O)(center dot) radicals to alkenes, at the CCSD(T)/aug-cc-pVDZ//BHandHLYP/6- 311G** level, indicates that both radicals display ambiphilic behaviour. For the HC(=O)(center dot) radical this behaviour occurs because a secondary orbital interaction of the type pi*(C=O)