Use of energy partitioning for predicting primary mass spectrometric fragmentation steps: A preliminary account

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Abstract

Energy partitioning (decomposition of the total energy into one‐ and two‐center contributions) performed at the MNDO level of theory has been applied to interpret the first steps of mass spectrometric fragmentation processes. In all cases considered until now, the changes of bond contributions during a vertical ionization process could be used to predict the main primary bond cleavages observed in the mass spectra of organic molecules. © 1993 John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)599-605
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume48
Issue number27 S
DOIs
Publication statusPublished - 1993

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Ionization
fragmentation
Decomposition
Molecules
mass spectra
cleavage
decomposition
ionization
energy
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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abstract = "Energy partitioning (decomposition of the total energy into one‐ and two‐center contributions) performed at the MNDO level of theory has been applied to interpret the first steps of mass spectrometric fragmentation processes. In all cases considered until now, the changes of bond contributions during a vertical ionization process could be used to predict the main primary bond cleavages observed in the mass spectra of organic molecules. {\circledC} 1993 John Wiley & Sons, Inc.",
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AB - Energy partitioning (decomposition of the total energy into one‐ and two‐center contributions) performed at the MNDO level of theory has been applied to interpret the first steps of mass spectrometric fragmentation processes. In all cases considered until now, the changes of bond contributions during a vertical ionization process could be used to predict the main primary bond cleavages observed in the mass spectra of organic molecules. © 1993 John Wiley & Sons, Inc.

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