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 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 physical-mathematical sciences, associate professor Kazan State University of Architecture and Engineering The organization address: 420043, Russia, Kazan, Zelenaya st., 1
Title of the articleStructure of phosphorus-viologen molecular asterisk
Abstract.The structure of the second generation phosphorus-viologen «molecular asterisk» G2 build from cyclotriphosphazene core with 12 viologen units and 6 terminal phosphonate groups have been studied. The experimental X-ray data of 1,1-bis-(4-formylbenzyl)-4,4’-bipyridinium bis(hexaflurophosphate) (BFBP), which represent the units of molecular asterisk was used in molecular modeling studies. The optimization of isolated BFBP molecules without counter ions PF6- does not lead to significant changes of dihedral angles, thus the molecular conformation does not depend on interactions with the counter ions. The structural optimization and normal mode analysis were performed for G2 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 G2 has a kind of «egg timer» structure with planar O–C6H4–CH=N–N(CH3)– fragments and slightly non-planar cyclotriphosphazene core. The studied samples may be used for construction of electrochemichromic covers of window glasses.
Keywords.Viologen, density functional theory, X-rays.
For citations:Furer V.L., Panteleeva T.A. Structure of phosphorus-viologen molecular asterisk // Izvestiya KGASU. 2014. №1(27) P.170-175.

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