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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 Lyudmila Ilinichna 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 Viktor Lvovich 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 Valeriy Ignatyevich 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
Title of the articleInvestigation of the structure and hydrogen bonding in the adamantylcalix[6]arene by methods of IR-spectroscopy and quantum chemistry
Abstract.Problem statement. The main of this work is to study the hydrogen bonding system, to establish the structure and conformational state of adamantylcalix[6]arene by IR-spectroscopy and quantum chemistry methods. Results. The IR-spectra of adamantylcalix[6]arene have been studied for the first time at various temperatures in the crystalline state and in solution. A cyclic H-bond is formed in the adamantylcalix[6]arene. The geometry of the adamantylcalix[6]arene molecule is determined by theoretical calculations. A geometrical analysis of the structure of the structure of adamantylcalix[6]arene molecules was carried out. Conclusions. The significance of the results obtained for the construction industry is that new materials have been studied that can be used for thermal stabilization of film coatings as well as other polymer products. Calculations and experiments show that the adamantylcalix[6]arene molecule has the shape of a compressed cone. The analysis of normal oscillations of adamantylcalix[6]arene was carried out for the interpretation of the IR-spectrum. A satisfactory agreement between the calculation and the experimental data was obtained.
Keywords.IR-spectra, calixarenes, density functional theory.
For citations:Potapova L.I., Furer V.L., Kovalenko V.I. Investigation of the structure and hydrogen bonding in the adamantylcalix[6]arene by methods of IR-spectroscopy and quantum chemistry // Izvestiya KGASU. 2018. №1(43) P.196-203.


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