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

The conformations and energies of p-tert-butylcalix[4]crown-6-ether (1) and its alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. The cone conformation was found to be most stable for free host 1. We hav e determined the binding site of these host-guest co...

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Veröffentlicht in:Bulletin of the Korean Chemical Society 2001, Vol.22 (11), p.1248-1254
Hauptverfasser: Choe, Jong In, Jang, Seok Gyu, Ham, Seong Uk, Shinkoh Nanbu, Mutsumi Aoyagi
Format: Artikel
Sprache:kor
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Zusammenfassung:The conformations and energies of p-tert-butylcalix[4]crown-6-ether (1) and its alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. The cone conformation was found to be most stable for free host 1. We hav e determined the binding site of these host-guest complexes focusing on the crown-6-ether or p-tert-butylcalix[4]arene pocket of the cone conformation of host molecule 1. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety of cone conformation. The complexation energy calculations revealed that the ammonium cation without alkyl group showed the highest complexation efficiency when combined with host 1, that is in satisfactory agreement with the experimental results.
ISSN:0253-2964
1229-5949