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 Ludmila Ilinichna candidate of chemical sciences, associate 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 article | Conformational analysis of thiacalix[4]arene by IR-spectroscopy method |
| Abstract. | Problem statement. The purpose of this work was to perform a conformational analysis and study H-bonds in thiacalix [4] arenas based on experimental and theoretical spectral studies. Results. The IR-spectra of the thiacalix[4]arene, para-tert-butylthiacalixarene and adamantylthiacalix[4]arene were studied. The energy and IR-spectra of various conformers (cone, partial cone, 1,2 alternate and 1,3 alternate) are calculated. The conformation of the cone is the most stable for all the studied thiacalix[4]arenas. The theoretical IR-spectrum of the adamantylthia[4]calixarene molecule of in cone conformation is consistent with the experiment. The band classification in the IR spectrum of the adamantylthiacalix[4]arene was performed. Conclusions. The importance of the results obtained for the construction industry is that new materials have been studied and can be used to thermally stabilize film coatings, as well as other polymeric products. Calculations and experiments show that the strength of H-bonds in thiacalixarenes depends on the type of substituent. In the conformation of the cone, a cyclic system of H-bonds is realized for all the thiacalixarenes studied. The introduction of adamantyl substituents leads to the convergence of oxygen atoms in the thiacalix[4]arene molecule and the H-bonds are enhanced. The conformation cone of the thiacalix[4]arene does not change when heated to a temperature of 180? C and dissolved in a neutral solvent. |
| Keywords. | IR-spectra, calixarenes, density functional theory. |
| For citations: | Potapova L.I., Furer V.L., Kovalenko V.I. Conformational analysis of thiacalix[4]arene by IR-spectroscopy method // Izvestiya KGASU. 2019. №1(47) P.215-222. |
