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http://dx.doi.org/10.5012/bkcs.2004.25.6.847

Ab Initio Study of Complexation of Alkali Metal Ions with Alkyl Esters of p-tert-Butylcalix[4]arene  

Choe, Jong-In (Department of Chemistry, Chung-Ang University)
Oh, Dong-Suk (Department of Chemistry, Chung-Ang University)
Publication Information
Bulletin of the Korean Chemical Society / v.25, no.6, 2004 , pp. 847-851 More about this Journal
Abstract
The complexation characteristics of tetramethyl (1) and tetraethyl esters (2) of p-tert-butylcalix[4]arene with alkali metal cations have been investigated by ab initio calculation. The structures of endo- or exocomplexation of the hosts in cone conformation with alkali metal ions have been optimized using HF/6-31G method followed by B3LYP/6-31G(d) single point calculation. B3LYP/6-31G(d) calculations suggest that exo-complexation efficiencies of sodium ion to the cavity of lower rim of hosts 1 and 2 are 27.1 and 25.8 kcal/mol better than that of potassium ion, respectively. The exo-complexation efficiencies of potassium ion to the cavity of lower rim of hosts 1 and 2 are 33.3 and 31.5 kcal/mol better than the endo-complexation inside the upper rim (four aromatic rings) as expected from the experimental results. B3LYP/6-31G(d) calculation of the ethyl ester 2 shows 29.5 and 30.8 kcal/mol better exo-complexation efficiency for both sodium and potassium ions than the methyl ester 1.
Keywords
Calix[4]aryl ester; Complexation; Alkali metal ion; Ab initio calculation; B3LYP/6-31G(d);
Citations & Related Records
Times Cited By KSCI : 2  (Citation Analysis)
Times Cited By Web Of Science : 9  (Related Records In Web of Science)
Times Cited By SCOPUS : 11
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