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Are disulfide bonds resilient to double ionization? Insights from coincidence spectroscopy andab initiocalculations

机译：二硫键是双电离的有弹性吗？ 巧合光谱和initioCalculations的见解

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摘要

Disulfide bonds (-S-S-) are commonly present in biomolecules and have also been detected in astrophysical environments. In this work, the stability of the disulfide bond towards double ionization is investigated using quantum chemical calculations and photoelectron photoion photoion coincidence (PEPIPICO) spectroscopy measurements on the prototype dimethyl disulfide (CH3SSCH3, DMDS) molecule. The experiments were performed using high energy synchrotron radiation photons before (2465.0 eV) and at (2470.9 eV) the first sigma resonance around the S 1s edge. We applied the multivariate normal distribution analysis to identify the most plausible ionic fragmentation mechanisms from the doubly ionized DMDS. By mapping the minimum energy structures on the dicationic C(2)H(6)S(2)(2+)potential energy surface, we show that disulfide bonds are only present in high-lying isomers, in contrast to their analogous neutral systems. Our results also indicate that the number of fragment ions containing a disulfide bond for both photon energies is negligible. Taken together, our results reveal that the disulfide bond is severely damaged as a consequence of sulfur core-shell ionization processes, due to the lowering of its thermodynamic stability in multiply-charged systems.
机译：二硫键（-S-S-）通常存在于生物分子中，并且还在天体物理环境中检测到。在这项工作中，使用量子化学计算和光电子电偶 - 二甲基二硫醚（CH3SSCH3，DMDS）分子上的量子化学计算和光电子光电摄影重合（Pepipico）光谱测量来研究二硫键朝向双电离的稳定性。使用高能同步辐射光子（2465.0eV）和（2470.9eV）在S 1S边缘周围的第一Σ共振进行实验。我们应用多元正态分布分析，以鉴定来自双电离DMD的最合理的离子碎片机制。通过将最小能量结构映射到致密型C（2）H（6）（2）（2）（2 +）潜在能量表面上，我们表明，与其类似的中性系统相比，二硫化键仅存在于高躺式异构体中。我们的结果还表明，含有光子能量的二硫键的片段离子的数量可忽略不计。我们的结果表明，由于其在乘法系统中的热力学稳定性降低，二硫键由于硫磺壳离子化过程而受到严重受损。

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  • 来源
    《RSC Advances》 |2020年第58期|共10页
  • 作者

    Varas Lautaro R.; Fantuzzi Felipe; Coutinho Lucia Helena; Bernini Rafael B.; Chaer Nascimento Marco Antonio; de Souza G. G. B.;

  • 作者单位

    Univ Costa Rica Fac Ingn Escuela Ingn Quim Ciudad Invest 4o Pisa San Jose 115012060 Costa Rica;

    Univ Fed Rio de Janeiro Inst Quim Cidade Univ BR-21949909 Rio De Janeiro RJ Brazil;

    Univ Fed Rio de Janeiro Inst Fis Av Athos Silveira Ramos 149 BR-21941972 Rio De Janeiro Brazil;

    Inst Fed Ciencia &

    Tecnol Rio de Janeiro IFRJ BR-25050100 Duque De Caxias RJ Brazil;

    Univ Fed Rio de Janeiro Inst Quim Cidade Univ BR-21949909 Rio De Janeiro RJ Brazil;

    Univ Fed Rio de Janeiro Inst Quim Cidade Univ BR-21949909 Rio De Janeiro RJ Brazil;

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  • 正文语种 eng
  • 中图分类 化学;
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