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



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.