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.
If you can't find a tool you're looking for, please click the link at the top of the page to "Go to old article view". Alternatively, view our Knowledge Base articles for additional help. Your feedback is important to us, so please let us know if you have comments or ideas for improvement.