Reassessment of the Mechanisms of Thermal C-H Bond Activation of Methane by Cationic Magnesium Oxides: A Critical Evaluation of the Suitability of Different Density Functionals.

@article{Tian2019ReassessmentOT,
  title={Reassessment of the Mechanisms of Thermal C-H Bond Activation of Methane by Cationic Magnesium Oxides: A Critical Evaluation of the Suitability of Different Density Functionals.},
  author={Tian Tian and Xiaoli Sun and Thomas Weiske and Yuxi Cai and Caiyun Geng and Jilai Li and Helmut Schwarz},
  journal={Chemphyschem : a European journal of chemical physics and physical chemistry},
  year={2019}
}
The mechanisms of the thermal reactions of the two iconic magnesium oxide cations MgO.+ and Mg2 O2 .+ with methane have been re-evaluated at the CCSD(T)/CBS//CCSD/def2-TZVP level of theory. For the reaction of MgO.+ with CH4 , only the classical hydrogen-atom transfer (HAT) was found; in contrast, for the Mg2 O2 .+ /CH4 couple, both HAT and proton-coupled electron-transfer (PCET) exist as mechanistic variants. In order to evaluate the suitability of density functional theory (DFT) methods, the… CONTINUE READING
BETA
1
Twitter Mention

Similar Papers

Topics from this paper.