Theoretical study of the gas-phase Fe+-mediated oxidation of ethane by N2O

@article{Zhao2011TheoreticalSO,
  title={Theoretical study of the gas-phase Fe+-mediated oxidation of ethane by N2O},
  author={Lianming Zhao and Wenyue Guo and Zhaochun Liu and Yuanyuan Li and Xiaoqing Lu},
  journal={Theoretical Chemistry Accounts},
  year={2011},
  volume={128},
  pages={349-358}
}
We report herein a comprehensive study of the gas-phase Fe+-mediated oxidation of ethane by N2O on both the sextet and quartet potential energy surfaces (PESs) using density functional theory. The geometries and energies of all the relevant stationary points are located. Initial oxygen-atom transfer from N2O to iron yields FeO+. Then, ethane oxidation by the nascent oxide involves C–H activation forming the key intermediate of (C2H5)Fe+(OH), which can either undergo C–O coupling to Fe… CONTINUE READING