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, 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 Institute of Organic and Physical Chemistry named after A.E. Arbuzov The organization address: 420088, Russia, Kazan, Arbuzov st., 8 |
| Title of the article | Comparative study of structure and hydrogen bonding in calix[n]arenes (n = 4, 6, 8) by methods of IR-spectroscopy and quantum chemistry |
| Abstract. | Problem statement. The main objective of this work was to establish the structure of Calix [n] arenes (n = 4, 6, 8) by IR-spectroscopy and quantum chemistry. Results. IR-spectra of calix[4]arene, calix[6]arene and calix[8]arene were measured at different temperatures and interpreted. In all calixarenes the cyclic H-bond is formed. The geometry was defined by a quantum-chemical methods. A geometrical analysis of the structure of calixarene molecules was fulfilled. Conclusions. Calculations and experiments show that the molecule of calix[4]arene has the shape of a cone, calix[6]arene – a compressed cone, and calix[8]arene – fold hinge. Analysis of normal fluctuations of calix[4]arene was made for the interpretation of the IR-spectrum. Only very small changes in the band intensities of the experimental IR-spectra in the transition from calix[4]arene to calix[8]arene were observed. A satisfactory agreement between the calculated and experimental data was obtained. Spectra of investigated calixarenes are very similar to each other. |
| Keywords. | IR-spectra, calixarenes, density functional theory. |
| For citations: | Potapova L.I., Furer V.L., Kovalenko V.I. Comparative study of structure and hydrogen bonding in calix[n]arenes (n = 4, 6, 8) by methods of IR-spectroscopy and quantum chemistry // Izvestiya KGASU. 2017. №1(39) P.206-212. |
