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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 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
Title of the articleInvestigation of structure, IR- and Raman spectra of phosphortrihydrazide by DFT method
Abstract.Problem statement. In this paper, we report the study of vibrational spectra and quantum-chemical calculations of phosphortrihydrazide G0, which is a zero generation dendrimer with tapered architecture. This work is a continuation of the spectral and quantum-chemical studies of the structure and reactivity of the dendrimers. The calculated geometric parameters were compared with experimental data obtained by X-ray. So that the main objective of this work was to obtain the spectral characteristics of different structural parts of the dendrimer: core and terminal amine groups on the basis of quantum chemical calculations. Results. The IR- and Raman-spectra of phosphortrihydrazide were registered. This compound is a zero generation dendrimer G0 with terminal amine groups. Optimization of the structure and the analysis of normal vibrations was made for G0 by density functional theory (DFT). The optimized bond lengths and angles obtained by DFT, are in good agreement with experiment. The obtained results allow to understand the structure, dynamics and properties of dendrimers. Conclusions. Amine end groups are characterized by bands at 3321, 3238, 1614 cm-1 in the experimental IR-spectrum and bands at 3327, 3241 cm-1 in the Raman spectrum of G0. Experimental frequency of asymmetric and symmetric NH2 stretching vibrations are lower than the theoretical values due to the intramolecular hydrogen bond N?H???S. This hydrogen bond is also responsible for a higher intensity of these bands in the IR-spectrum compared with the theoretical values. Relying on DFT calculations a complete vibrational assignment is proposed for the studied dendrimer.
Keywords.phosphorus-containing dendrimers, IR-spectra, Raman spectra, density functional theory.
For citations:Furer V.L. Investigation of structure, IR- and Raman spectra of phosphortrihydrazide by DFT method // Izvestiya KGASU. 2017. №1(39) P.230-235.


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