Journal of the Korean Chemical Society(2006), volume 50, issue 1

Journal of the Korean Chemical Society

Jong-In Choe¹  Kwangho Kim¹ 

关键词: Calix[4]aryl Ester;    Complexation;    Alkali Metal ion;    Ab initio Calculation;    Vibrational spectra;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Theoretical infrared(IR) absorption spectra were calculated for the ethyl ester of p-tert-butylcalix[4]arene (1) in the cone conformer and its alkali-metal-ion complex. The vibrational spectra were obtained by restricted Hartree-Fock (RHF) calculations with the 6-31G basis set. The characteristic vibrational frequencies of various C-O and C=O stretching motions of the complexes show that the structure of 1+K+ complex is almost of C4v symmetry compared to 1+Na+ (C2v) analogue. The theoretical results for the host molecule 1 and complex (1+Na+) were compared with the experimental results, and the calculated vibrational frequencies agree well with the features of the experimental spectra.

【 授权许可】

Unknown