Ab initio Study of the Complexes of Trimethyl Ether of Monodeoxycalix[4]arene with Potassium Ion: Cation-¥ð Interactions

Bulletin of the Korean chemical society

Hyung Dae Lee¹  Shinkoh Nanbu¹  Sik Lee¹  Kwang Ho Kim¹  Jong-In Choe¹  Ho Jun Lee¹ 

关键词: Ab initio;    B3LYP/6-31G;    Monodeoxycalix[4]arene;    Conformer;    Cation-¥ð interaction;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

In this study, we have performed ab initio computer simulations to investigate the conformational and complexation characteristics of the trimethyl ether of p-tert-butylmonodeoxycalix[4]arene (6) with a potassium ion. The structures of different conformers of 6 and their potassium complexes were optimized by using ab initio RHF/6-31G and B3LYP/6-31G(d,p) methods. The relative stability of the various conformers of the uncomplexed 6 is in following order: cone (most stable) > 1-partial-cone ~ 2i-partial-cone > 2-partial-cone ~ 1,3-alternate > 3i-partial-cone. However, the relative stability of the conformational complexes of 6 with K⁺ is in the following order: 2-partial cone ~ 1,3-alternate > cone > 3-partial cone > 1-partial cone (least stable). The highest binding strengths of 2-partial-cone and 1,3-alternate complexes originate from two strong cation-�? interactions and two strong cation-oxygen interactions in the complex of 6+K⁺. Due to the cation-�? interactions, the calculated C-C bond distances in the arenes of the K⁺-complexes are about 0.0048 A longer than the values of their isolated hosts.

【 授权许可】

Unknown