Abstract
The ring inversion pathways of an exo -calix[4]arene 1a and of p-tert-butylcalix[4]arene 2a were investigated by means of the dihedral driver option of the MM3(92) force field. The calculated activation energies of 14.0 and 6.7 kcal mol −1 are in excellent agreement with the experimentally determined value for p-tert-butylcalix[4]arene and the observed flexibility of the exo-calix [4]arene on the NMR timescale.
Full Text
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call