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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 23, Number 6
BKCSDE 23(6)
June 20, 2002 

Ab Initio Study of Conformers of p-tert-Butylcalix [4]crown-6-ether Complexed with Alkyl Ammonium Cations
Jong-In Choe, Suk-Kyu Chang, Shinkoh Nanbu
Calix[4]crown-6-ether, Partial cone, 1,3-Alternate, Alkyl ammonium ions, Molecular rrecognition.
The structures and energies of p-tert-butylcalix[4]crown-6-ether (1) in various and their alkyl ammonium complexes have been calculated by 뮤 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.
891 - 895
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