DFT Conformational Study of Calix[5]arene and Calix[4]arene: Hydrogen Bond

Bulletin of the Korean chemical society

Jong In Choe¹  Seong Jun Park¹  Kwangho Kim¹ 

关键词: DFT;    B3LYP/6-31+G;    Calix[5]arene;    Calix[4]arene;    Conformer;    Hydrogen bond;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

We have performed DFT calculations to investigate the conformational characteristics and hydrogen bonds of the p-tert-butylcalix[5]arene (1) and p-tert-butylcalix[4]arene (2). The structures of different conformers of 1 were optimized by using B3LYP/6-31+G(d,p) method. The relative stability of the various conformers of 1 is in the following order: cone (most stable) > 1,2-alternate > partial-cone > 1,3-alternate. The relative stability of four conformers of 2 is in the following order: cone (most stable) > partial-cone > 1,2-alternate > 1,3-alternate. The primary factor affecting the relative stabilities of the various conformers of the 1 and 2 are the number and strength of the intramolecular hydrogen bonds. The hydrogen-bond distances are discussed based on different calculation methods.

【 授权许可】

Unknown