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http://dx.doi.org/10.5012/jkcs.2006.50.1.007

Ab Initio Study of Vibrational Spectra of p-tert-Butylcalix[4]aryl Ester Complexed with Alkali Metal Cation  

Choe, Jong-In (중앙대학교)
Kim, Gwang-Ho (중앙대학교)
Publication Information
Journal of the Korean Chemical Society / v.50, no.1, 2006 , pp. 7-13 More about this Journal
Abstract
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.
Keywords
Calix[4]aryl Ester; Complexation; Alkali Metal ion; Ab initio Calculation; Vibrational spectra
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