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- W836103452 abstract "The structures and energies of p-tert-butylcalix[4]crown-6-ether(1) in various conformers and their alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. We have tried to obtain the relative affinity of partial-cone and 1,3-alternate conformers of 1 for alkyl ammonium guests by comparison with its cone-shaped analogue. We have also calculated the relative complexation efficiency of these host-guest complexes focusing on the binding sites of <TEX>$crown-sigma-enther$</TEX> moiety or benzene-rings pocket of the host molecule 1. These calculations revealed that the crown moiey has better complexation efficiency than upper rim part of calyx[4]arene that is in similar trend to the cone-shaped complexes." @default.
- W836103452 created "2016-06-24" @default.
- W836103452 date "2002-06-20" @default.
- W836103452 modified "2023-09-26" @default.
- W836103452 title "Ab Initio Study of Conformers of p-tert-Butylcalix[4]crown-6-ether Complexed with Alkyl Ammonium Cations" @default.
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- W836103452 doi "https://doi.org/10.5012/bkcs.2002.23.6.891" @default.
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