MCMM RESULTS FOR cis and trans 1c.
- the central cavity of cis and trans-1c is
slightly different in shape, being more squared in
cis 1c isomer and more elongated in trans 1c.
- the orientation of the nitrogen lone pairs is similar in the two
isomers, pointing alternately inside and outside the central cavity.
- the central cavity is not strongly preorganized in these compounds.
No preorganization at all was found - as expected - for the oxygen
atoms in the two azacrown moieties.
- no other minimum energy conformations were found within 1 kcal/mol
from the two global minima featuring a different preorganization of the
central cavity.
