Technical Comments

Comment on “Activation of methane to CH3+: A selective industrial route to methanesulfonic acid”

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Science  10 May 2019:
Vol. 364, Issue 6440, eaax7083
DOI: 10.1126/science.aax7083

Figures

  • Fig. 1 Mechanistic proposal of Díaz-Urrutia and Ott.

    The proposed mechanism is supplemented here by three of the resonance structures for SO3.

  • Fig. 2 Calculated energies for key structures.

    The free energies shown are based on CCSD(T)/aug-cc-pVTZ single-point energies and SMD explicit solvent corrections for gas-phase structures optimized in M06-2X/6-31+G** calculations, with a standard state of 1 M and 25°C. An unrestricted broken-symmetry basis was used for 3-open shell. CAS(10,10)-NEVPT2 calculations place 3-open shell at 25.1 kcal/mol above 3-Cs.

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