Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1195, Issue -, Pages 403-410Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2019.06.008
Keywords
Calixarenes; IR spectra; Raman spectra; Hydrogen bonding; DFT
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Funding
- Russian Science Foundation [19-73-20035]
- Russian Science Foundation [19-73-20035] Funding Source: Russian Science Foundation
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The vibrational spectra of p-sulfonatocalix [4] arene were studied. The geometrical parameters, the energies, the frequencies and the intensities of the bands in the IR and Raman spectra are calculated for four conformations. The most stable conformation of the p-sulfonatocalix[4]arene is the cone due to the cooperative cyclic intramolecular hydrogen bonding system. The strength of the hydrogen bonds depends on the type of substituent on the upper rim of the calixarene molecules. We studied the process of destruction of calixarenes using IR spectroscopy and TGA methods. Characteristic bands for each conformation were selected. HOMO covers aromatic units with notable conjugation, and LUMO belongs to sulfonate groups. (C) 2019 Elsevier B.V. All rights reserved.
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