The storage and exchange of sulfane sulfur in inorganic polysulfides (HS_nH, HS_n⁻ and S_n²⁻) 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 HS_n⁻ species, HS₂⁻ is the most nucleophilic, and is the most easily oxidized. For n > 4, the dianionic form of polysulfide is predominant.

中文翻译：

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无机多硫化物：量子化学研究及其生物学意义

的存储和在多硫化物的无机（HS硫烷硫的交换_Ñ H，HS _ñ ^-和S _Ñ ^2-）在细胞信号传导是必需的过程。我们进行了基准研究，其中wB97XD在所研究的密度泛函中最准确。使用wB97XD和一个连续模型来解释水的溶剂化作用，我们研究了n高达30的多硫化物。我们的计算表明，长链多硫化物可以用作硫磺硫的储层。间的HS _Ñ ^-物种，HS ₂ ^-是最亲核，并且是最容易被氧化。对于n> 4，聚硫化物的二价阴离子形式占主导地位。