Ab Initio Study of the Complexation Behavior of p-tert-Butylcalix[5]arene Derivative toward Alkyl Ammonium Cations

Bulletin of the Korean chemical society

Shinkoh Nanbu¹  Suk-Kyu Chang¹  Jong-In Choe¹  Sang Hyun Lee¹  Dong-Suk Oh¹ 

关键词: p-tert-Butylcalix[5]arene;    Alkyl ammonium ion;    Molecular recognition;    Ab initio HF/6-31G;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The structures and complexation energies of penta-O-tert-butyl ester 1 of p-tert-butylcalix[5]arene toward a series of alkyl ammonium guests have been optimized by ab initio HF/6-31G method. The calculated complexation efficiencies of 1 for alkyl ammonium guests have been found to be similar to the values of previously reported debutylated-calix[5]arene 2. Calculation results show that both of the calix[5]aryl derivatives have much better complexation ability toward ammonium cation without alkyl group over other alkyl ammonium guests. The structural characteristics of the calculated complexes are discussed as a function of the nature of the alkyl substituents of the ammonium guests.

【 授权许可】

Unknown