Characterization of the simplest sulfenyl thiocyanate: isomers, spectroscopy and implications of astrophysical and biological relevance.,Physical Chemistry Chemical Physics

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Characterization of the simplest sulfenyl thiocyanate: isomers, spectroscopy and implications of astrophysical and biological relevance.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-06-29 , DOI: 10.1039/d0cp02382e
Aicha Benabdelkrim ₁ , Ala Eddine Tourchi , Dalila Hammoutène , Saida Ben Yaghlane , Hassan H Abdallah , Roberto Linguerri , Majdi Hochlaf

Affiliation

Sulfenyl thiocyanate compounds, RSSCN, are involved in the human immune system biochemical processes. They are also the routes for the synthesis of complex S-containing species such as polypeptides, or symmetrical (RSSR) and unsymmetrical disulfides (RSSR′). At present, we have characterized the stable forms of the simplest sulfenyl thiocyanate compound, HSSCN, at the coupled cluster level. We found twenty-three isomers, for which we determined a set of structural parameters, anharmonic frequencies and reaction energies for the formation of the corresponding diatomic + triatomic and atomic + tetratomic fragments. We also discussed the implications of the present findings for biological entities containing a disulfide bridge, where we identified three isomers that may serve as prototypes. Similarities and differences with other S/N hybrid bioactive molecules are also discussed. From an astrophysical point of view, we expect HSSCN isomers to be present in astrophysical media, since several of their molecular fragments have already been detected. In sum, the present set of data can be used for the identification of HSSCN compounds and understanding the physical chemistry of sulfur containing molecules in vivo, in the laboratory and in astrophysical media.

中文翻译：

最简单的硫氰酸硫基酯的表征：异构体，光谱学以及天体物理和生物学相关性的含义。

硫氰酸硫氰酸酯化合物RSSCN参与人类免疫系统的生化过程。它们也是合成复杂的含S物质（例如多肽）或对称（RSSR）和不对称二硫键（RSSR'）的途径。目前，我们已经在偶联簇水平上表征了最简单的亚硫氰酸硫氰酸酯化合物HSSCN的稳定形式。我们发现了23个异构体，为此我们确定了一组结构参数，非谐频率和反应能，用于形成相应的双原子+三原子和原子+四原子碎片。我们还讨论了本发现对含二硫键的生物实体的影响，我们在其中鉴定了可以用作原型的三种异构体。还讨论了与其他S / N杂化生物活性分子的异同。从天体物理学的角度来看，我们希望HSSCN异构体存在于天体物理学介质中，因为已经检测到了它们的一些分子片段。总之，当前数据集可用于鉴定HSSCN化合物并了解含硫分子的物理化学体内，实验室和天体物理介质中。

更新日期：2020-08-05

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