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Ab initio study of vibrational spectra of p-tert-butylcalix[4]aryl ester complexed with alkali metal cation
- Authors
- Kim, K.; Choe, J.-I.
- Issue Date
- 20-Feb-2006
- Publisher
- Korean Chemical Society
- Keywords
- Ab initio calculation; Alkali metal ion; Calix[4]aryl ester; Complexation; Vibrational spectra
- Citation
- Journal of the Korean Chemical Society, v.50, no.1, pp 7 - 13
- Pages
- 7
- Journal Title
- Journal of the Korean Chemical Society
- Volume
- 50
- Number
- 1
- Start Page
- 7
- End Page
- 13
- ISSN
- 1017-2548
2234-8530
- Abstract
- 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.
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