Cover Feature: 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 (ChemPhysChem 14/2019)

The Cover Feature illustrates a critical evaluation, based on the “gold standard” CCDSD(T)/CBS method, of the suitability of various density functionals on metal‐oxide mediated C–H bond activation in ion/molecule reactions. This “heavy” computational investigation shows that the DFT functionals may...

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Published inChemphyschem Vol. 20; no. 14; p. 1777
Main Authors Tian, Tian, Sun, Xiaoli, Weiske, Thomas, Cai, Yuxi, Geng, Caiyun, Li, Jilai, Schwarz, Helmut
Format Journal Article
LanguageEnglish
Published 16.07.2019
Subjects
density functional calculations
gas-phase chemistry
hydrogen-atom transfer
quantum chemistry
reaction mechanisms
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Summary:The Cover Feature illustrates a critical evaluation, based on the “gold standard” CCDSD(T)/CBS method, of the suitability of various density functionals on metal‐oxide mediated C–H bond activation in ion/molecule reactions. This “heavy” computational investigation shows that the DFT functionals may lead to very different and sometimes misleading results. More information can be found in the Article by T. Tian et al. on page 1812 in Issue 14, 2019 (DOI: 10.1002/cphc.201900508).
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.201900622