Inorganic polysulfides: Quantum chemistry study and biological implications

Wei Hao Song, Ching Han Hu

Research output: Contribution to journalArticlepeer-review


The storage and exchange of sulfane sulfur in inorganic polysulfides (HSnH, HSn and Sn2−) are essential processes in cell signaling. We performed a benchmark study, in which wB97XD is most accurate among the investigated density functionals. Using wB97XD and a continuum model to account for the solvation effects of water, we studied polysulfides with n up to 30. Our computations suggest that long-chain polysulfides can serve as reservoirs of sulfane sulfur. Among the HSn species, HS2 is the most nucleophilic, and is the most easily oxidized. For n > 4, the dianionic form of polysulfide is predominant.

Original languageEnglish
Article number138069
JournalChemical Physics Letters
Publication statusPublished - 2020 Dec 16

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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