About the authors
| First name, Middle name, Last name, Scientific degree, Scientific rank, Current position. Full and brief name of the organization, The organization address. | Potapova L.I. – doctor of chemical sciences, associate professor E-mail: This e-mail address is being protected from spambots. You need JavaScript enabled to view it Furer V.L. – doctor of chemical sciences, professor E-mail: This e-mail address is being protected from spambots. You need JavaScript enabled to view it Kazan State University of Architecture and Engineering The organization address: 420043, Russia, Kazan, Zelenaya st., 1 Kovalenko V.I. – doctor of chemical sciences, professor E-mail: This e-mail address is being protected from spambots. You need JavaScript enabled to view it A.E. Arbuzov Institute of Organic and Physical Chemistry The organization address: 420088, Russia, Kazan, Arbuzov st., 8 Tsagolova E.I. – doctor of chemical sciences, chemical engineer E-mail: This e-mail address is being protected from spambots. You need JavaScript enabled to view it «AMDOR» company The organization address: 192007, Russia, St. Petersburg, Kamchatka st., 19 |
| Title of the article | Analysis of IR-spectra of para-tert-butylcalix[6]arene |
| Abstract. | It was shown by FTIR spectroscopy that the cyclic cooperative intramolecular hydrogen bond is realized in para-tert-butylcalix[6]arene. Decrease in the strength of cooperative hydrogen bond in calixarenes is due to the mutual influence on each other of covalent and hydrogen-bonded macrocycles. The structure of para-tert-butylcalix[6]arene was studied. The experimental X-ray data for para-tert-butylcalix[6]arene molecules were used in the simulation. Structural optimization and normal mode analysis were performed for para-tert-butylcalix[6]arene molecules based on density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies of molecules are predicted in good agreement with the experimental data. It was found that the cone conformation is implemented for para-tert-butylcalix[6]arene molecules through cooperative hydrogen bond. Optimization of the structure and analysis of the normal vibrations are made for para-tert-butylcalix[6]arene based on the experimental IR spectra. It was shown that in the para-tert-butylcalix[6]arene cooperative hydrogen bond is implemented. Structural optimization was performed for para-tert-butylcalix[6]arene by quantum-chemical DFT method. The vibrational bands for the cone conformation were assigned. The theoretical absorption curve of para-tert-butylcalix[6]arene is in good agreement with the experimental IR-spectrum. |
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| For citations: | Potapova L.I., Furer V.L., Kovalenko V.I., Tsagolova E.I. Analysis of IR-spectra of para-tert-butylcalix[6]arene // Izvestiya KGASU. 2016. №2(36) P.201-206. |
