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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, assistant 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, RAS The organization address: 420088, Russia, Kazan, Arbuzov st., 8
Title of the articleIR-spectra study of calix[6]arene
Abstract.The structural optimization and normal mode analysis were performed for calix[6]arene on the basis of experimental IR-spectra. IR-spectra of calix[6]arene were studied in 16 to 180° С temperature range. It was shown that the cooperative hydrogen bonding is realized in calix[6]arene. The structural optimization of calix[6]arene was made by density functional method (DFT). Calculated geometric parameters and harmonic vibrational frequencies are predicted in good accordance with experimental data. The assignment of vibrational bands for the cone conformation was fulfilled. Experimental IR-spectra is reproduced by theoretical absorption curve of calix[6]arene.
Keywords.IR-spectra, calix[6]arene, density functional.
For citations:Potapova L.I., Furer V.L., Kovalenko V.I. IR-spectra study of calix[6]arene // Izvestiya KGASU. 2015. №2(32) P.261-266.


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