Theoretical Study of the Role of a Catalytic Water Molecule in the Hydrolysis of Thionyl Tetrafluoride (SOF4 )

The Journal of Physical Chemistry. a
Ming WangYanan Gao

Abstract

Sulfuryl fluoride (SO2F2) plays an important role in the operation of gas-insulated switchgear (GIS) equipment where it is widely used as the characteristic gas for discharge diagnostics. However, the formation mechanism of SO2F2 is currently unclear, and as a consequence, we have employed a range of ab initio methods to investigate the hydrolysis reaction of SOF4 that is known to afford SO2F2 in the gas phase. These results suggest that two H2O molecules are incorporated into a low energy transition state to afford an H-bond network that facilitates proton transfer during the hydrolysis of SOF4.

References

Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi
Mar 9, 2007·The Journal of Chemical Physics·Larry A CurtissKrishnan Raghavachari
Dec 18, 2007·The Journal of Chemical Physics·Thomas B AdlerHans-Joachim Werner
Mar 5, 2008·The Journal of Chemical Physics·Kirk A PetersonHans-Joachim Werner
Mar 21, 2008·The Journal of Physical Chemistry. a·Daniel J GrantKarl O Christe
Jun 9, 2009·The Journal of Physical Chemistry. a·David E Woon, Thom H Dunning

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