Ab Initio Study of Conformers of p-tert-Butylcalix [4]crown-6-ether Complexed with Alkyl Ammonium Cations

摘要

The structures and energies of p-tert-butylcalix[4]crown-6-ether (1) in various and their alkyl ammonium complexes have been calculated by 孤 initio HF/6-31G quantum mechanics nethod. We have tried to obtain the relative affinity of partial-cone and 1,3-alternate conformers of 1 for alkyl ammonium guests by comparision with its cone-shaped analogue. We have also calculated the relative complexation efficiency of these host-guest complexaes focusing on the binding sites of crown moiety has better complexation efficiency than upper rim part of calix[4] arene that is in similar trend to the cone-shaped complexes.