Orientational preferences of aromatic guests in dimeric capsules of tetraurea calix[4]arenes—MD and NMR studies

Abstract

Molecular dynamics (MD) simulations have been performed for complexes of a dimeric capsule of a tetraurea calixarene with a series of twelve aromatic guests. A distinct orientational preference and a restriction of the internal mobility was found which depend on the size and electronic properties of the guests. The results are in agreement with the CIS values obtained from ¹H NMR spectroscopic measurements and with complexation selectivities obtained by competition experiments.