Mechanism of Benzene Hydroxylation by High-Valent Bare Feiv=O2+:Explicit Electronic Structure Analys

• 作 者: Ji-LaiLi[1]XiangZhang[2]Xu-RiHuang[1]
• 机 构: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,
• 出 处: 中国化学会第28届学术年会
• 发表日期: 2012年期

　　The conversion of benzene to phenol by high-valent bare FeO2+ was explored using density functional theory method comprehensively.The conductor like screen model (COSMO) was used to mimic the role of solvent effect and acetonitrile was chosen as the solvent.Two radical mechanisms and one oxygen insertion mechanism were tested for this conversion.