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In mass spectrometry, cycloalkanes exhibit distinct fragmentation patterns due to the inherent stability of their molecular ions compared to linear or branched alkanes. The ring structure of cycloalkanes provides additional stability to the molecular ions, often resulting in prominent ion peaks in the mass spectrum.
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The fragmentation patterns observed for compounds such as carboxylic acids, esters, and amides in the mass spectra include ⍺-cleavage and McLafferty rearrangement. Fragmentation by ⍺-cleavage preferentially occurs at the carbon-carbon bond at the ⍺-position next to the carboxylic group to generate a neutral radical and a cation. Long chain compounds with hydrogen at their γ-carbon undergo McLafferty rearrangement to give a radical cation and a neutral alkene.
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Mass Spectrometry: Molecular Fragmentation Overview01:20

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The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
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The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...
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The molecular ions of cycloalkenes undergo fragmentation via a retro-Diels–Alder reaction.
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Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
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X-ray-Induced Fragmentation of Isothiocyanic Acid, HNCS.

Dorothee Schaffner1, Lilith Wohlfart1, Katharina Theil1

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We investigated how X-ray interactions break apart isothiocyanic acid (HNCS). The study revealed specific fragmentation pathways, primarily C-S bond cleavage, and identified key ion products following core ionization and excitation.

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Area of Science:

  • * Molecular physics and physical chemistry.
  • * Atomic and molecular interactions with radiation.

Background:

  • * Understanding molecular fragmentation dynamics is crucial for various fields, including atmospheric chemistry and materials science.
  • * Isothiocyanic acid (HNCS) is an isomer of isocyanic acid (HNCO), and their distinct properties warrant comparative studies.

Purpose of the Study:

  • * To investigate the X-ray-induced fragmentation of isothiocyanic acid (HNCS) following core ionization and excitation.
  • * To compare the fragmentation patterns of HNCS with its isomer, isocyanic acid (HNCO).

Main Methods:

  • * Auger electron-ion coincidence spectroscopy was employed to study HNCS fragmentation.
  • * Core ionization and excitation were performed at the N1s, C1s, and S2p edges.

Main Results:

  • * Similar fragmentation products were observed for normal and resonant Auger-Meitner decay pathways.
  • * Normal Auger-Meitner decay predominantly led to C-S bond cleavage, yielding HNC+ + S+ and CN+ + S+ ion pairs.
  • * Resonant core excitation resulted mainly in S+ fragments, with HNC+ also observed. Isomerization fragments were produced in low yields.

Conclusions:

  • * The fragmentation of HNCS following core ionization and excitation exhibits distinct pathways, with C-S bond cleavage being dominant.
  • * A higher yield of undissociated HNCS2+ was observed after S2p ionization due to final state effects.
  • * Significant differences in fragmentation patterns exist between HNCS and HNCO, highlighting the influence of molecular structure.