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Mass Spectrometry of Amines01:15

Mass Spectrometry of Amines

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In mass spectroscopy, amines undergo fragmentation to give parent ions with odd molecule weights. This observed mass spectrum follows the nitrogen rule; a molecule with an odd number of nitrogen atoms produces a molecular ion with an odd molecular weight. Amines undergo fragmentation through α cleavage, producing nitrogen-containing cations—iminium ions—and alkyl radicals. Mass spectra of aromatic and cyclic aliphatic amines exhibit strong molecular ion peaks, but acyclic...
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Tandem Mass Spectrometry01:21

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Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and reduce chemical noise during analyte detection. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called...
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Mass Spectrum: Interpretation01:24

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An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a soft-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.To...
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Mass Spectrometers01:16

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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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Mass Spectrometry: Carboxylic Acid, Ester, and Amide Fragmentation01:01

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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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Multi-reference protocol for (auto)ionization spectra: Application to molecules.

Gilbert Grell1, Sergey I Bokarev1

  • 1Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.

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Summary
This summary is machine-generated.

The spherically averaged continuum model accurately estimates molecular photoelectron and Auger electron spectra. This computational approach aids in interpreting experimental data for various molecules.

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Area of Science:

  • Atomic and Molecular Physics
  • Quantum Chemistry
  • Computational Spectroscopy

Background:

  • Molecular photoelectron and Auger electron spectroscopy provide insights into electronic structure.
  • Accurate theoretical models are crucial for interpreting complex spectral data.
  • Previous models faced challenges in efficiently calculating continuum wave functions.

Purpose of the Study:

  • To apply and validate the spherically averaged continuum model for molecular photoelectron and resonant Auger electron spectra.
  • To assess the accuracy of different approximations for Auger transition matrix elements.
  • To provide a reliable computational tool for spectral interpretation.

Main Methods:

  • Solving the radial Schrödinger equation with a numerically efficient, spherically averaged molecular potential.
  • Utilizing the spherically averaged continuum model to obtain continuum wave functions.
  • Testing the one-center approximation against experimental data for CH4, O2, NO2, and pyrimidine.

Main Results:

  • The model accurately estimates the shapes of photoelectron and autoionization spectra.
  • It provides reasonable accuracy for total Auger decay rates.
  • The one-center approximation shows good performance for the tested molecules.

Conclusions:

  • The spherically averaged continuum model is a viable and accurate method for evaluating molecular electron spectra.
  • This approach facilitates the interpretation of experimental photoelectron and Auger electron spectra.
  • The model offers a computationally efficient pathway for theoretical spectroscopy.