Hydrogen Sulfide as a Scavenger of Sulfur Atomic Cation

The Journal of Physical Chemistry. a
Ryan C FortenberryJoseph S Francisco

Abstract

The well-studied hydrogen sulfide molecule is shown here for the first time to form a S-S bond barrierlessly with sulfur atomic cation to produce stable H2SS+, a compound for which there is nearly no literature data. Previous work has shown that the reaction of hydrogen sulfide with neutral atomic sulfur will likely only take place at high pressures. Conversely, this work shows that hydrogen sulfide will readily bind with atomic sulfur cation first through the 1 4A″ state from association of H2S with S+(4S) and then will relax to the nearly degenerate 1 2A' or 1 2A″ states. S+(4S) + H2S lies 29.5 kcal/mol above the 1 4A″ H2SS+ minimum. The 1 4A″ H2SS+ minimum in the S-S bond is also directly intersected by the doublet potential energy surface. As the S-S bond shortens in the association, the 1 2A' and 1 2A″ states split, falling 33.5 and 26.4 kcal/mol, respectively, below the 1 4A″ state. Hence, this work is opening the door for novel synthesis of S-S bonds or potential removal of the common H2S toxin/pollutant through concatenation and subsequent precipitation.

References

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Oct 14, 2011·The Journal of Chemical Physics·Ryan C FortenberryTimothy J Lee
Aug 24, 2017·The Journal of Chemical Physics·Ryan C FortenberryTimothy J Lee
Oct 4, 2017·The Journal of Physical Chemistry. a·Ryan C FortenberryTimothy J Lee
Jun 5, 2018·The Astrophysical Journal. Letters·Asunción FuenteThomas Vidal

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Citations

Oct 10, 2018·Physical Chemistry Chemical Physics : PCCP·Brent R WestbrookRyan C Fortenberry
Oct 30, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ryan C Fortenberry, Daniela Ascenzi
Jun 4, 2019·The Journal of Chemical Physics·Ryan C FortenberryJoseph S Francisco
Jun 25, 2021·Journal of Chemical Theory and Computation·Megan C Davis, Ryan C Fortenberry
Aug 11, 2018·The Journal of Physical Chemistry. a·C Zachary Palmer, Ryan C Fortenberry

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