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.