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

Bulletin of the Korean chemical society

Jong-In Choe¹  Dong-Suk Oh¹ 

关键词: Calix[4]aryl ester;    Complexation;    Alkali metal ion;    Ab initio calculation;    B3LYP/6-31G(d);   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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 exocomplexation 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.

【 授权许可】

Unknown