A mononuclear nonheme iron(IV)-oxo complex which is more reactive than cytochrome P450 model compound I

作者：Seo Mi Sook; Kim Nam Hee; Cho Kyung Bin; So Jeong Eun; Park Seon Kyung; Clemancey Martin; Garcia Serres Ricardo; Latour Jean Marc^*; Shaik Sason; Nam Wonwoo

来源：Chemical Science, 2011, 2(6): 1039-1045.

DOI：10.1039/c1sc00062d

A highly reactive mononuclear nonheme iron(IV)-oxo complex with a low-spin (S = 1) triplet ground state in both C-H bond activation and oxo transfer reactions is reported; this nonheme iron(IV)-oxo complex is more reactive than an iron(IV)-oxo porphyrin pi-cation radical (i.e., a model of cytochrome P450 compound I) and is the most reactive species in kinetic studies among nonheme iron(IV)-oxo complexes reported so far. DFT calculations support the experimental results with extremely low activation barriers in the C-H bond activation of cyclohexane and 1,4-cyclohexadiene. The DFT calculations reveal that the S = 1 state is set up to easily lead to the highly reactive S = 2 high-spin iron(IV)-oxo species.

• 出版日期2011
• 单位中国地震局