DFT Study for Azobenzene Crown Ether p-tert-Butylcalix[4]areneComplexed with Alkali Metal Ion

Bulletin of the Korean chemical society

Jong-In Choe¹  Seong Jun Park¹ 

关键词: Azobenzene calix[4]crown-ether;    Complexation;    Alkali metal ion;    DFT B3LYP/6-31G(d;    p);   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Stable molecular isomers were calculated for the azobenzene crown ether p-tert-butylcalix[4]arene (1) in the host and their alkali-metal-ion complexes. The structures of two distinct isomers (cis and trans) have been optimized using DFT B3LYP/6-31G(d,p) method. Trans isomer of 1 is found to be 11.69 kcal/mol more stable than cis analogue. For two different kinds of complexation mode, the alkali-metal-cation in the crown-ether moiety (exo) has much better complexation efficiency than in the benzene-rings (endo) pocket for both isomers of 1. Sodium ion has much better complexation efficiency than potassium ion in all kinds of complexation mode with host 1. The Na+ complexation efficiency of the trans-complex (1) in the exo-binding mode is 8.24 kcal/mol better than cis-exo analogue.

【 授权许可】

Unknown