3.0 Results and Discussion
The reaction energetics for compounds 1-22 are
displayed in Table 1. The compounds simulated include aldehydes,
ketones, 1,2 diones and 1,3 diones. In addition, some molecules contain
more than one position that can undergo Schiff base (SB) reaction and
the results for these positions are noted.
Table 1: Structures, IDs and energetics associated with SB
formation for compounds 1-22 . Energy reported relative
to the reactant in kcal/mol. Absolute barriers are given in parenthesis.