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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 Ludmila Ilinichna doctor of chemical sciences, assosiate professor E-mail: This e-mail address is being protected from spambots. You need JavaScript enabled to view it Furer Victor 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 Valery Ignatievich 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 articleThe study of conformations of p-1-adamantylcalix[8]arene by IR-spectroscopy is the basis for the creation of a new generation of polymeric materials
Abstract.Problem statement. Determination of the spatial structure of the calix[8]arene to create potentially effective multifunctional stabilizers. The study of hydrogen bonds and the conformation of calix[8]arene molecules with a tert-butyl and adamantyl substituent in various states by IR-spectroscopy to determine the ability to adapt to various polymer compounds. Results. Hydrogen bonds and conformations of calix[8]arene molecules with p-tert-butyl and p-1-adamantyl substituents were studied by infrared spectroscopy in various states. Conformations, reactivity, charge distribution, and IR-spectra of calixarenes were calculated using the DFT method. The IR-spectra of calix[8]arenes were compared in the conformation of a folded loop and chair. Optimized molecular geometry reproduces experimental X-Ray data. A 20 kcal/mol chair conformation is less preferred than a folded loop conformation. The folded loop conformation is most stable in solid and solution. Hydrogen bonds determine the stability of this structure. In the p-1-adamantylcalix[8]arena, stronger hydrogen bonds are realized in comparison with the p-tert-butylcalix[8]arene. The observed IR-spectra were interpreted using the calculated potential energy distribution with quantum chemical force constants. The theoretical absorption curves calculated for the conformation of the folded loop correspond to the experimental IR-spectra of calix[8]arenes. Conclusions. The significance of the results obtained for the construction industry lies in the fact that new materials used for the thermal stabilization of film coatings, epoxy resins, as well as other polymer products, have been studied. The IR-spectra of p-tert-butylcalix[8]arene and p-1-adamantylcalix-[8]arene were studied in the crystalline state, in solution, and at various temperatures. The calix[8]arenas occupy the conformation of a folded loop with a cyclic system of intramolecular hydrogen bonds. This conformation is more stable than the conformation of the chair. Theoretical infrared spectra are presented and characteristic bands for each conformation are determined. To create potentially effective multifunctional stabilizers, a capixarene platform was studied, which, due to its distinctive geometry, is able to adapt to various compounds, forming inclusion complexes via non-covalent bonds, Van der Waals interactions, and hydrogen bonds.
Keywords.IR-spectroscopy, calixarenes, hydrogen bonding, quantum chemistry, conformation.
For citations:Potapova L.I., Furer V.L., Kovalenko V.I. The study of conformations of p-1-adamantylcalix[8]arene by IR-spectroscopy is the basis for the creation of a new generation of polymeric materials // Izvestiya KGASU. 2020. №1(51) P.138-145.


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