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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 Panteleeva T.A. – candidate of mathematical sciences, associate professor Kazan State University of Architecture and Engineering The organization address: 420043, Russia, Kazan, Zelenaya st., 1
Title of the articleModeling of structure of phosphorus-organic dendrons
Abstract.The structure of the zero generation dendron built from hexafunctional cyclotriphosphazene core with five danzyl and one oxibenzaldehyde groups G’0v was studied. The structural optimization and normal mode analysis was fulfilled for dendron G’0v based on the density functional theory (DFT). The calculated geometric parameters and harmonic vibrational frequencies are predicted in good agreement with experimental data. The intensity of the most prominent bands in the IR spectrum of G’0v is reproduced by our calculations. The calculated absorption curve of G’0v as a whole corresponds to the experimental IR spectra in the wide frequency region. Thus the employed DFT method enables one to calculate the structural parameters, charges on atoms, and reproduce the experimental IR spectra of the dendron G’0v. The calculated ratios of principal moment of gyration tensor reveal that the G’0v molecules have highly asymmetric shape. It was revealed that the dendron molecule G’0v has the concave lens structure with planar –O–C6H4–CH=O fragments and slightly non-planar cyclotriphosphazene core. The experimental IR and Raman spectra of dendron G’0v were interpreted by distribution of potential energy.
Keywords.Phosphorus-containing dendrimers, IR spectra, density functional theory.
For citations:Furer V.L., Panteleeva T.A. Modeling of structure of phosphorus-organic dendrons // Izvestiya KGASU. 2011. №4(18) P.282-286.


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