Archive - Известия Казанского государственного архитектурно-строительного университета.

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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.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
Title of the articleStudy of the vibrational spectra of phosphoretrihydrazone dendrimer with terminal phenolic groups
Abstract.Problem statement. The aim of this study was to establish the regularities of electron and intermolecular interactions in phosphortrihydrazone G0, which is a zero generation phosphorus dendrimer with terminal phenolic groups, by experimental studying IR and Raman spectra and quantum chemical calculations. From this goal, the main research task follow: the study of the orbital interactions of lone electron pairs of nitrogen and oxygen atoms, the analysis of the dynamics and electrooptics of molecular associates formed by hydrogen bonds. So, the main intention of this work was to determine the spectral characteristics of different segments of the dendrimer: core and phenolic groups by means of theoretical calculations. Results. IR- and Raman-spectra of phosphortrihydrazone, which is a zero-generation dendrimer G0 with terminal phenolic groups, were measured. Optimization of the structure and investigation of oscillations are realized for G0 by the density functional theory (DFT). The optimized bond lengths and angles obtained by DFT are in good agreement with experiment. The obtained results will allow understanding the structure, dynamics and properties of dendrimers. Conclusions. The significance of the results obtained for the construction industry is that new nanomaterials have been obtained that can be used to create paintwork materials, electroconductive nanoscale, heat insulating materials, nanoconcrete. The core of the dendrimer manifests itself as a 647 cm-1 band in the Raman spectrum, caused by stretching vibrations of the P=S bonds. Phenolic functional groups show a well-defined band at 3374 cm-1 in the experimental IR spectrum of G0. The observed OH frequency of stretching vibrations of phenolic groups is lower than the theoretical value due to the intramolecular hydrogen bond О?H???О. This hydrogen bond is also responsible for the higher intensity of this band in the experimental IR spectrum compared to theoretical values. A complete classification of the oscillations for G0 is proposed.
Keywords.phosphorus-containing dendrimers, IR-spectra, Raman-spectra, density functional theory.
For citations:Furer V.L. Study of the vibrational spectra of phosphoretrihydrazone dendrimer with terminal phenolic groups // Izvestiya KGASU. 2018. №1(43) P.204-210.

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