MCMM RESULTS FOR COMPOUND 2c.
- two isoenergetic global minima were found: one
features all the nitrogen lone pairs pointing toward the middle of the
central cavity, while the other one features
three of the four nitrogen lone pairs pointing inside the central
cavity.
- the same amount of preorganization was observed for the third (Energy difference = 0.10 kcal/mol) and
fourth (Energy difference = 0.50 kcal/mol) conformations.
- the first minimum energy conformation with a lower amount of
preorganization is the fifth one, 0.6 kcal/mol
higher in energy than the MM2 global minima. Its contribution,
calculated with a Boltzmann distribution at 298K, is 6% only.
