The stable isomers and electronic states of [S,S,N,O]⁻ species are investigated with a special focus on the most relevant isomers that could be involved in the NO/H₂S cross-talk pathways in biological media. This work identifies eight stable anions, among which are the already known cis-SSNO^– and trans-SSNO^– molecules and a new NO₃^–-like anionic species, NS₂O^–. Our computations show that the previously determined structure in lab experiment is trans-SSNO^–, which is not relevant for biological activity in vivo. Instead, NS₂O^– is proposed as the most likely key intermediate in vivo during important biological processes. This result alleviates the corresponding controversy in the literature.

中文翻译：

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NO和H ₂ S串扰信号通路中关键中间体的识别

研究了[S，S，N，O] ^-物种的稳定异构体和电子态，并特别关注了可能与生物介质中NO / H ₂ S串扰途径有关的最相关异构体。这项工作确定了八个稳定的阴离子，其中是已经公知的顺-SSNO ^-和反式-SSNO ^-分子和新的NO ₃ ^-样阴离子物质，NS ₂ ö ^- 。我们的计算表明，在实验室实验中，先前确定的结构是反式-SSNO ^- ，这是不相关的体内生物活性。相反，NS ₂O ^–被认为是重要生物学过程中最可能的体内关键中间体。该结果减轻了文献中的相应争议。