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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 articleGeometry optimization and calculation of harmonic vibrational frequencies of first generation dendrimer with oxypenethylamine terminal groups
Abstract.The structural optimization and normal mode analysis were performed for dendrimer G1 on the basis of the density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. It was found that G1 has a concave lens structure with planar –O–C6H4–CH=N–N(CH3)–P(S)< fragments and slightly non-planar cyclotriphosphazene core. The 4-oxyphenethylamino groups attached to different arms show significant deviations from a symmetrical arrangement relative to the local planes of repeating units. The FTIR spectra of the first generation dendrimer G1 built from the cyclotriphosphazene core, six arms –O–C6H4–CH=N–N(CH3)–P(S)< and twelve 4-oxyphenethylamino terminal groups –O–C6H4–(CH2)2–NH2 G1 have been recorded. The experimental IR-spectra of G1 dendron was interpreted by means of potential energy distributions. Relying on DFT calculations a complete vibrational assignment is proposed. Thus the employed DFT method enables one to calculate the structure, charges on atoms, and reproduce the experimental IR spectrum of the dendrimer with cyclotriphosphazene core and 4-oxyphenethylamino end groups. The 4-oxyphenethylamino terminal groups are out of the repeating group plane. The calculated ratios of principal moments of gyration tensor reveal that G1 molecule has highly asymmetric shape.
Keywords.Phosphorus-containing dendrimers, IR-spectra, density functional theory.
For citations:Furer V.L., Panteleeva T.A. Geometry optimization and calculation of harmonic vibrational frequencies of first generation dendrimer with oxypenethylamine terminal groups // Izvestiya KGASU. 2012. №4(22) P.346-350.


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