Study of the conformation and hydrogen bonds of the p-tetrasulfonatothiacalix[4]arene pentasodium salt by vibrational spectroscopy and DFT
| Autor: | Alexandr E. Vandyukov, S. E. Solovieva, Victor L. Furer, Sofya R. Kleshnina, Valery I. Kovalenko, Igor S. Antipin |
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| Rok vydání: | 2021 |
| Předmět: |
Hydrogen bond
Chemistry Organic Chemistry Supramolecular chemistry Infrared spectroscopy Catalysis Computer Science Applications Ion Inorganic Chemistry chemistry.chemical_compound Crystallography symbols.namesake Sulfonate Computational Theory and Mathematics Calixarene symbols Molecule Physical and Theoretical Chemistry Raman spectroscopy |
| Zdroj: | Journal of Molecular Modeling. 27 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-021-04905-y |
| Popis: | The vibrational spectra of the p-tetrasulfonatothiacalix[4]arene pentasodium salt (TCAS) and tert-butylthiacalix[4]arene (BuTCA) were studied. Comparison of the TCAS and BuTCA IR spectra allows us to isolate the bands of tert-butyl and sulfonate groups. Geometry, IR and Raman spectra were calculated for conformation cone, partial cone, 1,2-, and 1,3-alternate. The most stable conformation of the TCAS is the cone. Characteristic bands were determined for each of the possible conformations. In the case of the TCAS molecule, four ions of sodium are coordinated with the oxygen atoms of sulfonate groups, and the fifth ion interacts with the oxygen and sulfur atoms of the macrocycle. Under the influence of sodium ions, the distribution of electron density in the TCAS molecule and its ability to supramolecular interactions change. |
| Databáze: | OpenAIRE |
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